Crystallography Open Database

Information card for entry 2240832

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Structure parameters

Chemical name	16-Hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one
Formula	C30 H48 O2
Calculated formula	C30 H48 O2
SMILES	O=C1CC[C@@]2([C@@H](C1(C)C)CC=C1[C@H]2CC[C@]2([C@]1(C[C@@H](O)[C@@H]2[C@@H](C)CCC=C(C)C)C)C)C
Title of publication	Crystal structure of 16-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3(2<i>H</i>)-one
Authors of publication	Ge, Jun-Jun; Chen, Pian; Ye, Xiao-Xia
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	o464 - o465
a	12.436 ± 0.007 Å
b	13.571 ± 0.007 Å
c	16.159 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2727 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.081
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.1976
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240832.cif 2240832.hkl
139200	2015-06-14	cif/ hkl/ Adding structures of 2240832 via cif-deposit CGI script.	2240832.cif 2240832.hkl