Crystallography Open Database

Information card for entry 7112256

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Structure parameters

Formula	C20 H21 Br O2
Calculated formula	C20 H21 Br O2
SMILES	BrC(=C)[C@@](CCCc1ccccc1)(C=O)c1ccc(OC)cc1
Title of publication	Asymmetric semipinacol rearrangement of 2,3-allenols with N-bromo-1,8-naphthalimide
Authors of publication	Binjie Guo; Chunling Fu; Shengming Ma
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4445
a	10.7903 ± 0.0011 Å
b	8.3733 ± 0.0005 Å
c	10.857 ± 0.0009 Å
α	90°
β	110.884 ± 0.01°
γ	90°
Cell volume	916.49 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7112256.cif
180236	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 7/11/22.	7112256.cif
108979	2014-04-07	cif/ Adding structures of 7112256 via cif-deposit CGI script.	7112256.cif