Crystallography Open Database

Information card for entry 1511869

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Structure parameters

Formula	C15 H13 Cl N2 O2 S
Calculated formula	C15 H13 Cl N2 O2 S
SMILES	S(=O)(=O)(n1c2cc(Cl)ccc2nc1C)c1ccc(cc1)C
Title of publication	Iodobenzene catalyzed C-H amination of N-substituted amidines using m-chloroperbenzoic acid.
Authors of publication	Alla, Santhosh Kumar; Kumar, Rapolu Kiran; Sadhu, Pradeep; Punniyamurthy, Tharmalingam
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1334 - 1337
a	14.7051 ± 0.0005 Å
b	12.7004 ± 0.0004 Å
c	7.9795 ± 0.0002 Å
α	90°
β	102.019 ± 0.002°
γ	90°
Cell volume	1457.59 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511869.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511869.cif
85764	2013-05-07	cif/ Adding structures of 1511869 via cif-deposit CGI script.	1511869.cif