Crystallography Open Database

Information card for entry 7155565

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Structure parameters

Formula	C11 H10 Br N O4 S
Calculated formula	C11 H10 Br N O4 S
SMILES	Br/C=C\1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1
Title of publication	PhI(OAc)2-Mediated 1,2-Aminohalogenation of Alkynes: A General Access to (E)-4-(Halomethylene)oxazolidin-2-ones
Authors of publication	Wang, Ruijia; Xiang, Jiannan; Zou, Huaxu; Xiong, Yi; Yi, Niannian; Deng, Wei
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	8.1512 ± 0.001 Å
b	16.7902 ± 0.0019 Å
c	9.2892 ± 0.0011 Å
α	90°
β	97.105 ± 0.002°
γ	90°
Cell volume	1261.6 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155565.cif
195257	2017-04-07	cif/ Adding structures of 7155565 via cif-deposit CGI script.	7155565.cif