Crystallography Open Database

Information card for entry 2311344

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Structure parameters

Chemical name	3,4a,7,7,10a-Pentamethyl-3-vinyldodecahydro-1<i>H</i>-benzo[<i>f</i>]chromen-9-ol
Formula	C20 H34 O2
Calculated formula	C20 H34 O2
SMILES	O[C@H]1C[C@@]2([C@@H](C(C1)(C)C)CC[C@@]1(O[C@@](CC[C@@H]21)(C)C=C)C)C
Title of publication	Crystal structure of 3,4a,7,7,10a-penta-methyl-3-vinyl-dodeca-hydro-1<i>H</i>-benzo[<i>f</i>]chromen-9-ol isolated from <i>Sideritis perfoliata</i>.
Authors of publication	Çelik, Ísmail; Ersanlı, Cem Cüneyt; Köseoğlu, Rahmi; Akşit, Hüseyin; Erenler, Ramazan; Demirtaş, Ibrahim; Akkurt, Mehmet
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 10
Pages of publication	1380 - 1382
a	7.1114 ± 0.0004 Å
b	16.3899 ± 0.0012 Å
c	32.812 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3824.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.134
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311344.cif
245811	2019-12-25	cif/ Adding structures of 2311344 via cif-deposit CGI script.	2311344.cif