Crystallography Open Database

Information card for entry 4025102

Preview

Coordinates	4025102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Br3 N O4
Calculated formula	C15 H17 Br3 N O4
SMILES	BrC1=C(OC2CC([N](=O)C(C2)(C)C)(C)C)C(=O)C(=C(Br)C1=O)Br
Title of publication	Spin-Carrying Benzoquinone Derivatives
Authors of publication	Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	9345 - 9350
a	6.263 ± 0.003 Å
b	19.199 ± 0.004 Å
c	15.512 ± 0.002 Å
α	90°
β	96.16 ± 0.02°
γ	90°
Cell volume	1854.5 ± 1 Å³
Cell temperature	297.1 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 significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025102.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4025102.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025102.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4025102.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4025102.cif