Crystallography Open Database

Information card for entry 8107482

Preview

Coordinates	8107482.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7<i>α</i>,11<i>α</i>-dihydroxy-15-oxo-ent-kauran- 16-en-19,6<i>β</i>-olide
Formula	C20 H26 O5
Calculated formula	C20 H26 O5
SMILES	C1CC[C@]2([C@@H]3[C@@H]([C@H]([C@@]45[C@@H]([C@@]13C)[C@H](C[C@@H](C4)C(=C)C5=O)O)O)OC2=O)C
Title of publication	Crystal structure of 7α,11α-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
Authors of publication	Zhang, Lu; Yuan, Hang; Ye, Jiang-Hai; He, Kang; Lai, Chun-Hua; Zou, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	513 - 515
a	7.5455 ± 0.0015 Å
b	12.735 ± 0.003 Å
c	18.333 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1761.7 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0904
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
285241 (current)	2023-07-17	cif/ Adding structures of 8107482 via cif-deposit CGI script.	8107482.cif