Crystallography Open Database

Information card for entry 4119550

4119549 << 4119550 >> 4119551

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Structure parameters

Formula	C17 H20 Br2 O
Calculated formula	C17 H20 Br2 O
SMILES	Br[C@]12[C@@H](Br)CCC[C@@H]1[C@H]([C@@H](C2=O)C)c1ccc(cc1)C
Title of publication	Salen Promoted Enantioselective Nazarov Cyclizations of Activated and Unactivated Dienones
Authors of publication	Gerri E. Hutson; Yunus E. Türkmen; Viresh H. Rawal
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4988 - 4991
a	10.254 ± 0.011 Å
b	6.962 ± 0.008 Å
c	11.58 ± 0.013 Å
α	90°
β	110.196 ± 0.016°
γ	90°
Cell volume	775.9 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1242
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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.	4119550.cif
178966	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 4/11/95.	4119550.cif
103709	2014-03-06	cif/ Adding structures of 4119550 via cif-deposit CGI script.	4119550.cif