Crystallography Open Database

Information card for entry 7224642

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Structure parameters

Formula	C28 H31 Cl2 N3 O4 S2
Calculated formula	C28 H31 Cl2 N3 O4 S2
SMILES	S(=O)(=O)(NCC1c2c(n(c3ccccc23)C)CN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(C)cc1.ClCCl
Title of publication	Rhodium(II)-Catalyzed Intramolecular Annulation of 1-Sulfonyl-1,2,3-Triazoles with Indoles: Facile Synthesis of Functionalized Tetrahydro-β-Carbolines
Authors of publication	Shang, Hai; Tian, Yu; Luo, Jun; Li, Ling-Yu; Tang, Yefeng; Zou, Zhong-Mei
Journal of publication	RSC Adv.
Year of publication	2016
a	9.7402 ± 0.0004 Å
b	11.9977 ± 0.0007 Å
c	13.1123 ± 0.0005 Å
α	71.536 ± 0.004°
β	83.542 ± 0.004°
γ	81.195 ± 0.004°
Cell volume	1432.94 ± 0.12 Å³
Cell temperature	106.6 K
Ambient diffraction temperature	106.6 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 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.	7224642.cif
178329	2016-03-18	cif/ Adding structures of 7224642 via cif-deposit CGI script.	7224642.cif