Crystallography Open Database

Information card for entry 7115338

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Structure parameters

Formula	C20 H21 I N2 O4 S
Calculated formula	C20 H21 I N2 O4 S
SMILES	C1(=C(CCN1S(=O)(=O)c1ccc(cc1)C)I)c1ccccc1NC(=O)OCC
Title of publication	An expedient approach to pyrrolo[3,2-c]quinolines via regioselective formation of the pyrrole nucleus over indoles
Authors of publication	Manjusha V. Karkhelikar; Rajeev R. Jha; B. Sridhar; Pravin R. Likhar; Akhilesh K. Verma
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8526
a	8.0734 ± 0.0005 Å
b	17.0233 ± 0.001 Å
c	15.3571 ± 0.0009 Å
α	90°
β	96.854 ± 0.001°
γ	90°
Cell volume	2095.5 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
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	0.0363
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115338.cif
180267	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115338.cif
123989	2014-09-19	cif/ Adding structures of 7115338, 7115339 via cif-deposit CGI script.	7115338.cif