Crystallography Open Database

Information card for entry 2243871

Preview

Structure parameters

Common name	Physangulide B chloroform solvate
Chemical name	(17<i>S</i>,20<i>R</i>,22<i>R</i>,24<i>R</i>,25<i>S</i>)-5β,6β:20,24-Diepoxy-4β,25-dihydroxy-1-oxowith-2-en-26,22-olide chloroform solvate
Formula	C29 H39 Cl3 O7
Calculated formula	C29 H39 Cl3 O7
SMILES	O=C1C=C[C@H](O)[C@@]23O[C@@H]2C[C@@H]2[C@@H]([C@@]13C)CC[C@]1([C@H]2CC[C@@H]1[C@]1(O[C@@]2(C[C@H]1OC(=O)[C@]2(O)C)C)C)C.C(Cl)(Cl)Cl
Title of publication	Withanolides from <i>Physalis angulata</i> L.
Authors of publication	Okmanov, R. Ya.; Makhmudova, M. M.; Bobaev, I. D.; Tashkhodjaev, B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	8
Pages of publication	804 - 808
a	7.3633 ± 0.0015 Å
b	15.952 ± 0.003 Å
c	12.657 ± 0.003 Å
α	90°
β	94.14 ± 0.03°
γ	90°
Cell volume	1482.8 ± 0.5 Å³
Cell temperature	290 ± 1 K
Ambient diffraction temperature	290 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267666 (current)	2021-07-21	cif/ hkl/ Adding structures of 2243871, 2243872 via cif-deposit CGI script.	2243871.cif 2243871.hkl