Crystallography Open Database

Information card for entry 8103136

Preview

Coordinates	8103136.cif

Structure parameters

Formula	C24 H30 O7
Calculated formula	C24 H30 O7
SMILES	C1(=O)C[C@H]2C([C@@H]3[C@H](C(=O)[C@@]45[C@@H]([C@@]13CO2)CC[C@@H](C4)C(=C)[C@@H]5OC(=O)C)OC(=O)C)(C)C
Title of publication	Refinement of the crystal structure of 3,20-epoxy-6b,15b-diacetoxy-ent-kaurene-1,7-dione, C24H30O7
Authors of publication	Jing-Jie Zhang; Qi-Ji Li; Qi-Long Zhang; Lu-Tai Pan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	305
a	6.7733 ± 0.0005 Å
b	14.662 ± 0.0012 Å
c	11.4365 ± 0.0009 Å
α	90°
β	95.77 ± 0.003°
γ	90°
Cell volume	1130.01 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103136.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103136.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103136.cif
29101	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103136 via cif-deposit CGI script.	8103136.cif