Crystallography Open Database

Information card for entry 1515500

Preview

Coordinates	1515500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br N O2
Calculated formula	C17 H16 Br N O2
SMILES	Brc1ccc([C@H]2OC(=O)c3ccccc3N(CC2)C)cc1
Title of publication	Nitrogen-directed ketone hydroacylation: Enantioselective synthesis of benzoxazecinones
Authors of publication	Khan, Hasan A.; Kou, Kevin G. M.; Dong, Vy M.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	3
Pages of publication	407
a	7.298 ± 0.0004 Å
b	12.069 ± 0.0004 Å
c	16.9434 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1492.37 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0544
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515500.cif
111840	2014-04-28	cif/ Adding structures of 1515500 via cif-deposit CGI script.	1515500.cif