Crystallography Open Database

Information card for entry 1543155

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Structure parameters

Formula	C20 H17 Br2 N O3
Calculated formula	C20 H17 Br2 N O3
SMILES	Brc1cc(/C=C/[C@H]2[C@@H](N(=O)=O)[C@H](c3cc(Br)ccc3)CC(=O)C2)ccc1
Title of publication	“On Water” Organocatalyzed [4 + 2] Cycloaddition of Enones and Nitro Dienes for the Enantioselective Synthesis of Densely Substituted Cyclohexanones
Authors of publication	Vamisetti, Ganga B.; Chowdhury, Raghunath; Kumar, Mukesh; Ghosh, Sunil K.
Journal of publication	Organic Letters
Year of publication	2016
a	6.04125 ± 0.00016 Å
b	9.8526 ± 0.0004 Å
c	31.9892 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1904.06 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0766
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1745
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543155.cif
182278	2016-04-28	cif/ Adding structures of 1543152, 1543153, 1543154, 1543155 via cif-deposit CGI script.	1543155.cif