Crystallography Open Database

Information card for entry 8000133

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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

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