Crystallography Open Database

Information card for entry 2242398

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Coordinates	2242398.cif
Structure factors	2242398.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(4a<i>R</i>,5<i>R</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,11a<i>S</i>,11b<i>R</i>)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl 3-phenylprop-2-enoate
Formula	C29 H36 O5
Calculated formula	C29 H36 O5
SMILES	O[C@@]12C(CCC[C@@]2([C@@H]2[C@@H]([C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1)[C@H](c1c(occ1)C2)C)C)(C)C
Title of publication	Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol
Authors of publication	Ogbeide, K. Osahon; Kumar, Rajesh; Mujeeb-Ur-Rehman; Owolabi, Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	3
Pages of publication	385 - 389
a	12.1129 ± 0.0003 Å
b	7.8973 ± 0.0002 Å
c	12.9253 ± 0.0003 Å
α	90°
β	94.93 ± 0.001°
γ	90°
Cell volume	1231.85 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0398
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206648 (current)	2018-02-24	cif/ hkl/ Adding structures of 2242398 via cif-deposit CGI script.	2242398.cif 2242398.hkl