Crystallography Open Database

Information card for entry 4110556

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Structure parameters

Formula	C12 H14 O2
Calculated formula	C12 H14 O2
SMILES	O1[C@H](O)[C@@H]2[C@](C1)([C@@H]2C)c1ccccc1
Title of publication	Enantioselective, Facially Selective Carbomagnesation of Cyclopropenes
Authors of publication	Xiaozhong Liu; Joseph M. Fox
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	5600 - 5601
a	6.126 ± 0.002 Å
b	7.208 ± 0.003 Å
c	22.883 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1010.4 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0453
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110556.cif
178876	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05.	4110556.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110556.cif
59355	2012-06-05	cif/ Adding structures of 4110556 via cif-deposit CGI script.	4110556.cif