Crystallography Open Database

Information card for entry 4029594

Preview

Coordinates	4029594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 Br N2 O3
Calculated formula	C26 Br N2 O3
SMILES	Brc1ccc([C@H](N(O)[C@H](C(C)(C)C)COCc2ccccc2)C(=O)N(C(C)(C)C)C)cc1
Title of publication	Carbamoyl anion addition to nitrones.
Authors of publication	Reeves, Jonathan T.; Lorenc, Chris; Camara, Kaddy; Li, Zhibin; Lee, Heewon; Busacca, Carl A.; Senanayake, Chris H.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5895 - 5902
a	12.1532 ± 0.00018 Å
b	12.1532 ± 0.00018 Å
c	35.5177 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5245.97 ± 0.16 Å³
Ambient diffraction temperature	99.94 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	0.9885
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029594.cif
119186	2014-07-05	cif/ Updating files of 4029594 Original log message: Adding full bibliography for 4029594.cif.	4029594.cif
115607	2014-06-05	cif/ Adding structures of 4029594 via cif-deposit CGI script.	4029594.cif