Crystallography Open Database

Information card for entry 7116050

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Structure parameters

Formula	C27 H29 Cl O3
Calculated formula	C27 H29 Cl O3
SMILES	Cl[C@@H]1C[C@@H](O[C@@H](C1)CCc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1.Cl[C@H]1C[C@H](O[C@H](C1)CCc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
Title of publication	2-Arylcyclopropylmethanol as a substitute for homoallyl aryl alcohol in the construction of cis-2,6-disubstituted tetrahydropyran: synthesis of (+/-)-centrolobine
Authors of publication	Veejendra K. Yadav; Ashish K. Verma; Piyush Kumar; Vijaykumar Hulikal
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15457
a	8.31 ± 0.006 Å
b	8.664 ± 0.006 Å
c	65.12 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	4688 ± 6 Å³
Cell temperature	283 ± 2 K
Ambient diffraction temperature	283 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2468
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116050.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116050.cif
128843	2014-12-19	cif/ Adding structures of 7116050 via cif-deposit CGI script.	7116050.cif