Crystallography Open Database

Information card for entry 1548613

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Structure parameters

Formula	C17 H14 Br N O
Calculated formula	C17 H14 Br N O
SMILES	Brc1ccc(cc1)C1=NC[C@@H](O1)C(=C)c1ccccc1
Title of publication	A catalytic highly enantioselective allene approach to oxazolines.
Authors of publication	Luo, Hongwen; Yang, Zheng; Lin, Weilong; Zheng, Yangguangyan; Ma, Shengming
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1964 - 1969
a	6.1624 ± 0.0006 Å
b	7.7041 ± 0.0007 Å
c	30.136 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1430.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.026
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	1548613.cif
228783	2019-11-17	cif/ Updating files of 1548613 Original log message: Adding full bibliography for 1548613.cif.	1548613.cif
204878	2018-01-06	cif/ Adding structures of 1548613 via cif-deposit CGI script.	1548613.cif