Crystallography Open Database

Information card for entry 2240830

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Structure parameters

Chemical name	15,16-Epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one
Formula	C20 H30 O4
Calculated formula	C20 H30 O4
SMILES	O[C@@]1([C@]2([C@H](C(=O)[C@@H](O)[C@@H]1C)C(CCC2)(C)C)C)CCc1ccoc1
Title of publication	Crystal structure of 15,16-epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one
Authors of publication	Singh, Vikram Dev; Kamni; Amina, Musarat; Al-Musayeib, Nawal; Anthal, Sumati; Kant, Rajni
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	o483 - o484
a	8.5757 ± 0.0007 Å
b	9.2957 ± 0.0008 Å
c	22.994 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1833 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0849
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1153
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	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	2240830.cif 2240830.hkl
139198	2015-06-14	cif/ hkl/ Adding structures of 2240830 via cif-deposit CGI script.	2240830.cif 2240830.hkl