Crystallography Open Database

Information card for entry 8103282

Preview

Coordinates	8103282.cif

Structure parameters

Formula	C20 H28 O6
Calculated formula	C20 H28 O6
SMILES	C1(=O)C=CC([C@H]([C@@]21[C@H]1[C@]3(C(=O)OC2)[C@@H](C(=C)[C@@H](C3)CC1)O)CO)(C)C.O
Title of publication	Crystal structure of 1-oxo-6,15-dihydroxy-6,7-seco-ent-kaura-2,16-dien-7,20-olide monohydrate, C20H26O5 · H2O
Authors of publication	Lu-Tai Pan; Qi-Ji Li; Jing-Jie Zhang; Ya-Hua Liu; Qi-Long Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	83
a	7.4438 ± 0.0017 Å
b	14.026 ± 0.003 Å
c	17.298 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1806 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	8103282.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.	8103282.cif
52247	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103282 via cif-deposit CGI script.	8103282.cif