Crystallography Open Database

Information card for entry 7218085

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Structure parameters

Formula	C18 H13 Br N2 O2 S
Calculated formula	C18 H13 Br N2 O2 S
SMILES	Brc1ncc2c(n(S(=O)(=O)c3ccc(cc3)C)c3c2cccc3)c1
Title of publication	Synthesis of α, β and γ-Carbolines via Pd-mediated Csp2-H/N-H activation
Authors of publication	Ray, Jayanta K.; Dhara, Shubhendu; Singha, Raju; Mandal, Haridas; Ahmed, Atiur; Ghosh, Munmun; Nuree, Yasin
Journal of publication	RSC Adv.
Year of publication	2014
a	11.494 ± 0.003 Å
b	8.262 ± 0.002 Å
c	17.581 ± 0.004 Å
α	90°
β	103.742 ± 0.008°
γ	90°
Cell volume	1621.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1007
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	0.635
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218085.cif
180511	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218085.cif
123698	2014-09-11	cif/ Adding structures of 7218084, 7218085 via cif-deposit CGI script.	7218085.cif