Crystallography Open Database

Information card for entry 1501870

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Structure parameters

Formula	C11 H18 O2
Calculated formula	C11 H18 O2
SMILES	O1[C@]2(C)[C@H](O)[C@H]([C@@H](C[C@H]12)C(=C)C)C
Title of publication	Enantioselective synthesis of A key A-ring intermediate for the preparation of 1α,25-dihydroxyvitamin D(3).
Authors of publication	Chen, Yan; Ju, Tong
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	1
Pages of publication	86 - 89
a	5.4202 ± 0.0011 Å
b	10.233 ± 0.002 Å
c	18.723 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1038.5 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0389
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1501870.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501870.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501870.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501870.cif
35218	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501870 via cif-deposit CGI script.	1501870.cif