Crystallography Open Database

Information card for entry 4109240

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Structure parameters

Formula	C19 H17 Br O2
Calculated formula	C19 H17 Br O2
SMILES	Brc1ccc([C@@H]2[C@@H](CC(=C2)c2ccccc2)C(=O)OC)cc1
Title of publication	Enantioselective, Cyclopentene-Forming Annulations via NHC-Catalyzed Benzoin-Oxy-Cope Reactions
Authors of publication	Pei-Chen Chiang; Juthanat Kaeobamrung; Jeffrey W. Bode
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3520 - 3521
a	5.5767 ± 0.0013 Å
b	8.914 ± 0.002 Å
c	33.679 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1674.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1713
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.207
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109240.cif
178838	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109240.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109240.cif
57995	2012-05-23	cif/ Adding structures of 4109240 via cif-deposit CGI script.	4109240.cif