Crystallography Open Database

Information card for entry 1507012

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Structure parameters

Formula	C35 H54 O2
Calculated formula	C35 H54 O2
SMILES	O1[C@H]([C@H]([C@@H]2[C@]3(CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]45C)[C@@H]3CC2)C)C)[C@H](CC[C@@H]1C1CCCCC1)C(=C)C
Title of publication	Highly efficient chemical kinetic resolution of bishomoallylic alcohols: synthesis of (R)-sulcatol.
Authors of publication	Chen, Shui-Ling; Hu, Qi-Ying; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3365 - 3367
a	6.2915 ± 0.001 Å
b	16.082 ± 0.003 Å
c	30.679 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3104.1 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1117
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1702
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507012.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.	1507012.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507012.cif
51609	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507012 via cif-deposit CGI script.	1507012.cif