
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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data_CSD_CIF_BEVVII
_audit_creation_date 2004-11-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEVVII
_database_code_depnum_ccdc_archive 'CCDC 226557'
_chemical_formula_sum 'C19 H22 O6'
_chemical_formula_moiety
;
C19 H22 O6
;
_journal_coden_Cambridge 179
_journal_volume 43
_journal_year 2004
_journal_page_first 2574
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"B.Bister"
"D.Bischoff"
"M.Strobele"
"J.Riedlinger"
"A.Reicke"
"F.Wolter"
"A.T.Bull"
"H.Zahner"
"H.-P.Fiedler"
"R.D.Sussmuth"
_chemical_name_systematic
;
Abyssomicin C
;
_cell_volume   1700.473
_exptl_crystal_colour 'white'
_exptl_crystal_density_diffrn 1.353
_exptl_special_details
;
antibiotic activity against Gram-positive bacteria including Staphylococcus 
aureus strains
;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 218
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0369
_refine_ls_wR_factor_gt 0.0369
_chemical_compound_source
;
actinomycete Verrucosispora strain AB 18-032
;
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 11.6255(6)
_cell_length_b 11.5292(5)
_cell_length_c 12.6870(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.73871(18) 0.8706(2) 0.78754(17)
O1 O 0.82049(14) 0.81018(17) 0.81250(15)
C2 C 0.63317(19) 0.8739(2) 0.85267(17)
H1 H 0.6184(17) 0.8043(19) 0.8829(17)
C3 C 0.56905(17) 0.96756(19) 0.86681(16)
H2 H 0.5956(16) 1.0401(17) 0.8362(16)
C4 C 0.44929(16) 0.97427(18) 0.91306(17)
H3 H 0.4422(16) 1.0361(18) 0.9577(16)
C5 C 0.4040(2) 0.86360(18) 0.96801(16)
H4 H 0.4658(17) 0.8092(17) 0.9756(14)
O2 O 0.36238(14) 0.89550(16) 1.06956(12)
H5 H 0.353(2) 0.835(2) 1.104(2)
C6 C 0.30601(19) 0.8109(2) 0.90183(18)
H6 H 0.2856(17) 0.7364(18) 0.9220(16)
O3 O 0.34971(13) 0.79322(13) 0.79276(11)
C7 C 0.20124(19) 0.8906(2) 0.89841(19)
H7 H 0.1814(18) 0.8967(19) 0.9655(18)
C8 C 0.1034(3) 0.8418(3) 0.8332(3)
H8 H 0.039(3) 0.893(2) 0.837(2)
H9 H 0.1245(19) 0.8434(19) 0.759(2)
H10 H 0.081(3) 0.766(3) 0.854(3)
C9 C 0.24099(19) 1.0111(2) 0.8593(2)
H11 H 0.2385(18) 1.069(2) 0.9126(19)
H12 H 0.1928(16) 1.0402(17) 0.8013(17)
C10 C 0.36415(17) 0.99868(17) 0.81933(16)
O4 O 0.40145(12) 1.09264(11) 0.75392(11)
C11 C 0.37642(15) 0.89466(17) 0.74998(16)
C12 C 0.42832(17) 0.92227(16) 0.65765(15)
C13 C 0.44406(16) 1.04875(17) 0.66049(16)
O5 O 0.48630(12) 1.11297(12) 0.59605(12)
C14 C 0.47823(18) 0.84181(18) 0.57937(17)
O6 O 0.43449(15) 0.74720(14) 0.56527(13)
C15 C 0.59130(19) 0.87498(19) 0.52617(16)
H13 H 0.5930(15) 0.9575(17) 0.5126(14)
C16 C 0.6020(3) 0.8132(3) 0.4191(2)
H14 H 0.602(2) 0.735(2) 0.428(2)
H15 H 0.534(3) 0.838(2) 0.368(2)
H16 H 0.675(3) 0.841(3) 0.385(3)
C17 C 0.6920(2) 0.8404(2) 0.5996(2)
H17 H 0.754(2) 0.827(2) 0.5542(19)
H18 H 0.672(2) 0.772(2) 0.638(2)
C18 C 0.73679(18) 0.93116(19) 0.68159(18)
H19 H 0.6835(15) 0.9929(17) 0.6829(15)
C19 C 0.8541(2) 0.9784(3) 0.6507(2)
H20 H 0.8504(19) 1.013(2) 0.583(2)
H21 H 0.910(2) 0.916(2) 0.6482(18)
H22 H 0.888(2) 1.038(2) 0.703(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 O1 1.220 1_555 1_555
C2 C1 1.480 1_555 1_555
H1 C2 0.906 1_555 1_555
C3 C2 1.324 1_555 1_555
H2 C3 0.972 1_555 1_555
C4 C3 1.513 1_555 1_555
H3 C4 0.914 1_555 1_555
C5 C4 1.546 1_555 1_555
H4 C5 0.959 1_555 1_555
O2 C5 1.425 1_555 1_555
H5 O2 0.830 1_555 1_555
C6 C5 1.540 1_555 1_555
H6 C6 0.927 1_555 1_555
O3 C6 1.488 1_555 1_555
C7 C6 1.526 1_555 1_555
H7 C7 0.885 1_555 1_555
C8 C7 1.515 1_555 1_555
H8 C8 0.955 1_555 1_555
H9 C8 0.973 1_555 1_555
H10 C8 0.949 1_555 1_555
C9 C7 1.546 1_555 1_555
H11 C9 0.951 1_555 1_555
H12 C9 0.984 1_555 1_555
C10 C4 1.573 1_555 1_555
O4 C10 1.432 1_555 1_555
C11 O3 1.326 1_555 1_555
C12 C11 1.356 1_555 1_555
C13 O4 1.381 1_555 1_555
O5 C13 1.207 1_555 1_555
C14 C12 1.478 1_555 1_555
O6 C14 1.217 1_555 1_555
C15 C14 1.526 1_555 1_555
H13 C15 0.967 1_555 1_555
C16 C15 1.539 1_555 1_555
H14 C16 0.909 1_555 1_555
H15 C16 1.062 1_555 1_555
H16 C16 1.005 1_555 1_555
C17 C15 1.548 1_555 1_555
H17 C17 0.935 1_555 1_555
H18 C17 0.956 1_555 1_555
C18 C1 1.515 1_555 1_555
H19 C18 0.944 1_555 1_555
C19 C18 1.520 1_555 1_555
H20 C19 0.948 1_555 1_555
H21 C19 0.970 1_555 1_555
H22 C19 1.033 1_555 1_555
C9 C10 1.526 1_555 1_555
C10 C11 1.494 1_555 1_555
C12 C13 1.470 1_555 1_555
C17 C18 1.565 1_555 1_555
#END
