Crystallography Open Database

Information card for entry 1547176

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Structure parameters

Formula	C17 H13 Br N2 O2
Calculated formula	C17 H13 Br N2 O2
SMILES	Brc1cc([C@@H]2O[C@]32C(=NN(C3=O)c2ccccc2)C)ccc1
Title of publication	Diastereodivergent and Enantioselective Access to Spiroepoxides via Organocatalytic Epoxidation of Unsaturated Pyrazolones.
Authors of publication	Meninno, Sara; Roselli, Angelo; Capobianco, Amedeo; Overgaard, Jacob; Lattanzi, Alessandra
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5030 - 5033
a	14.4914 ± 0.0003 Å
b	14.4914 ± 0.0003 Å
c	14.4935 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3043.64 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.669
Diffraction radiation probe	x-ray
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
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.	1547176.cif
202773	2017-11-07	cif/ Updating files of 1547176, 1547177 Original log message: Adding full bibliography for 1547176--1547177.cif.	1547176.cif
200905	2017-09-15	cif/ Adding structures of 1547176 via cif-deposit CGI script.	1547176.cif