Crystallography Open Database

Information card for entry 7116044

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Structure parameters

Formula	C18 H25 Br N2 O3
Calculated formula	C18 H25 Br N2 O3
SMILES	Brc1ccc(cc1)/C=C(N(=O)=O)\CON1C(CCCC1(C)C)(C)C
Title of publication	Highly regio- and stereoselective nitro-oxoamination of mono-substituted allenes
Authors of publication	Can Xue; Chunling Fu; Shengming Ma
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15333
a	18.9268 ± 0.0013 Å
b	8.3654 ± 0.0005 Å
c	23.4009 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3705.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7116044.cif
180274	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 7/11/60.	7116044.cif
128838	2014-12-19	cif/ Adding structures of 7116043, 7116044 via cif-deposit CGI script.	7116044.cif