Crystallography Open Database

Information card for entry 7220189

7220188 << 7220189 >> 7220190

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Structure parameters

Formula	C22 H15 N3 S
Calculated formula	C22 H15 N3 S
SMILES	S(c1c2n(c3ccccc3c2ccc1)c1ncccn1)c1ccccc1
Title of publication	Copper-mediated thiolation of carbazole derivatives and related N-heterocycle compounds
Authors of publication	Zhu, Longzhi; Cao, Xin; Qiu, Renhua; Iwasaki, Takanori; Reddy, Vutukuri Prakash; Xu, Xinhua; Yin, S.-F.; Kambe, Nobuaki
Journal of publication	RSC Adv.
Year of publication	2015
a	8.4993 ± 0.0005 Å
b	17.7777 ± 0.0011 Å
c	23.0409 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3481.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220189.cif
135753	2015-05-08	cif/ Adding structures of 7220189 via cif-deposit CGI script.	7220189.cif