Crystallography Open Database

Information card for entry 4123328

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Structure parameters

Formula	C14 H14 O2
Calculated formula	C14 H14 O2
SMILES	O=C1C(=CC(=O)[C@]1(Cc1ccccc1)C)C
Title of publication	Organocatalytic Enantioselective Formal C(sp(2))-H Alkylation.
Authors of publication	Manna, Madhu Sudan; Mukherjee, Santanu
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	1
Pages of publication	130 - 133
a	7.096 ± 0.001 Å
b	10.382 ± 0.0015 Å
c	15.619 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1150.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0408
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123328.cif
179035	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123328.cif
130309	2015-02-03	cif/ Adding structures of 4123328 via cif-deposit CGI script.	4123328.cif