Crystallography Open Database

Information card for entry 4122535

Preview

Coordinates	4122535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br N O4
Calculated formula	C12 H12 Br N O4
SMILES	Brc1cccc([C@@]2(NC(=O)OCC2)C(=O)OC)c1
Title of publication	Triple Role of Phenylselenonyl Group Enabled a One-Pot Synthesis of 1,3-Oxazinan-2-ones From α-Isocyanoacetates, Phenyl Vinyl Selenones, and Water.
Authors of publication	Buyck, Thomas; Wang, Qian; Zhu, Jieping
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11524 - 11528
a	7.9426 ± 0.0008 Å
b	13.8624 ± 0.0019 Å
c	22.203 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2444.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0374
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0473
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179027 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25.	4122535.cif
122747	2014-09-04	cif/ Adding structures of 4122535 via cif-deposit CGI script.	4122535.cif