Crystallography Open Database

Information card for entry 8000133

Preview

Coordinates	8000133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 Br2 N2 O6
Calculated formula	C28 H22 Br2 N2 O6
SMILES	BrCCOC(=O)C(=C1\C=CC(=O)[C@@H]2[C@H]1[C@@H]1[C@H]2C(=O)C=CC\1=C(C(=O)OCCBr)\C#N)\C#N.c1ccccc1.BrCCOC(=O)C(=C1\C=CC(=O)[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)C=CC\1=C(C(=O)OCCBr)\C#N)\C#N.c1ccccc1
Title of publication	Topochemical Reaction of 7-Bromoethoxycarbonyl-7-cyano-1,4-benzoquinone Methide in the Solid State
Authors of publication	Itoh, Takahito; Tachino, Kyoko; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Chemistry Letters
Year of publication	2006
Journal volume	35
Journal issue	8
Pages of publication	918
a	7.821 ± 0.001 Å
b	11.178 ± 0.002 Å
c	17.083 ± 0.003 Å
α	72.91 ± 0.02°
β	89.72 ± 0.02°
γ	76.71 ± 0.02°
Cell volume	1386.1 ± 0.4 Å³
Cell temperature	213.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.91
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000133.cif
94281	2014-01-22	cif/ Adding structures of 8000133 via cif-deposit CGI script.	8000133.cif