Crystallography Open Database

Information card for entry 2311400

Preview

Coordinates	2311400.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pulcherrin J
Chemical name	(4a<i>R</i>,5<i>S</i>,6a<i>R</i>,11a<i>R</i>,11b<i>R</i>)-4a-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl cinnamate
Formula	C29 H36 O4
Calculated formula	C29 H36 O4
SMILES	o1c2C[C@H]3[C@H]([C@H](c2cc1)C)C[C@@H](OC(=O)/C=C/c1ccccc1)[C@]1(O)[C@@]3(CCCC1(C)C)C
Title of publication	Crystal structure and Hirshfeld surface analysis of pulcherrin J.
Authors of publication	Ogbeide, K. Osahon; Mujeeb-Ur-Rehman, ?; Owolabi, J. Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1572 - 1575
a	6.6663 ± 0.0003 Å
b	10.6256 ± 0.0005 Å
c	33.3005 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2358.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0531
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245855 (current)	2019-12-25	cif/ Adding structures of 2311400 via cif-deposit CGI script.	2311400.cif