Crystallography Open Database

Information card for entry 4517515

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Structure parameters

Formula	C15 H13 N S
Calculated formula	C15 H13 N S
SMILES	S(c1c2ccccc2[nH]c1)c1cccc(c1)C
Title of publication	Iodine-Catalyzed Synthesis of 3-Arylthioindoles Employing a 1-Aryltriazene/CS2 Combination as a New Sulfenylation Source
Authors of publication	Pandey, Anand Kumar; Chand, Shiv; Singh, Rahul; Kumar, Saurabh; Singh, Krishna Nand
Journal of publication	ACS Omega
Year of publication	2020
a	8.7317 ± 0.0006 Å
b	6.1983 ± 0.0004 Å
c	11.9174 ± 0.0007 Å
α	90°
β	110.056 ± 0.002°
γ	90°
Cell volume	605.88 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517515.cif
249706	2020-03-26	cif/ Adding structures of 4517515 via cif-deposit CGI script.	4517515.cif