Crystallography Open Database

Information card for entry 1543739

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Structure parameters

Chemical name	2-(5-Bromo-1<i>H</i>-indol-3-yl)-4-(4-bromophenyl)-5-(4-chlorobenzoyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate
Formula	C28 H20 Br2 Cl N3 O2 S
Calculated formula	C28 H20 Br2 Cl N3 O2 S
SMILES	c1cc(ccc1C(=O)c1c(c2ccc(cc2)Br)c(C#N)c(c2c[nH]c3c2cc(cc3)Br)[nH]1)Cl.CS(C)=O
Title of publication	2-(5-Bromo-1<i>H</i>-indol-3-yl)-4-(4-bromophenyl)-5-(4-chlorobenzoyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate
Authors of publication	AaminaNaaz, Y.; Kamalraja, Jayabal; Vimala, G.; Perumal, Paramasivam T.; SubbiahPandi, A.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	7
Pages of publication	x161197
a	12.4962 ± 0.0012 Å
b	12.8055 ± 0.001 Å
c	17.6834 ± 0.0017 Å
α	90°
β	92.82 ± 0.003°
γ	90°
Cell volume	2826.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1261
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
184680 (current)	2016-07-27	cif/ hkl/ Adding structures of 1543739 via cif-deposit CGI script.	1543739.cif 1543739.hkl