Crystallography Open Database

Information card for entry 2214215

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2214215.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-(5-Bromo-1,3-dioxoisoindolin-2-yl)benzoic acid N,N-dimethylformamide solvate
Formula	C18 H15 Br N2 O5
Calculated formula	C18 H15 Br N2 O5
SMILES	Brc1cc2C(=O)N(C(=O)c2cc1)c1ccc(cc1)C(=O)O.O=CN(C)C
Title of publication	4-(5-Bromo-1,3-dioxoisoindolin-2-yl)benzoic acid <i>N</i>,<i>N</i>-dimethylformamide solvate
Authors of publication	Liang, Zu-Pei; Li, Jian; Yang Hua; Wang, Hong-Liang
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3065 - o3065
a	5.9686 ± 0.0009 Å
b	8.3214 ± 0.0012 Å
c	19.058 ± 0.003 Å
α	101.231 ± 0.002°
β	93.417 ± 0.003°
γ	107.273 ± 0.002°
Cell volume	879.6 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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 all reflections	0.0647
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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