Crystallography Open Database

Information card for entry 4113229

Preview

Coordinates	4113229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Br2 N2 O4
Calculated formula	C24 H22 Br2 N2 O4
SMILES	Br[C@H]1[C@@H]2[C@H]3N(N([C@@H]([C@@H]2[C@@H]1Br)C=C3)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.Br[C@@H]1[C@H]2[C@@H]3N(N([C@H]([C@H]2[C@H]1Br)C=C3)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Title of publication	Total Synthesis of (\±)-Pentacycloanammoxic Acid
Authors of publication	Vincent Mascitti; E. J. Corey
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15664 - 15665
a	11.59 ± 0.007 Å
b	7.564 ± 0.005 Å
c	25.78 ± 0.02 Å
α	90°
β	97.05 ± 0.04°
γ	90°
Cell volume	2243 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.0851
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.29
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
178903 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/32.	4113229.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113229.cif
65652	2012-09-06	cif/ Adding structures of 4113229 via cif-deposit CGI script.	4113229.cif