Crystallography Open Database

Information card for entry 7155001

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Structure parameters

Formula	C30 H25 N O3 S
Calculated formula	C30 H25 N O3 S
SMILES	S(=O)(=O)(N1[C@H](C(=O)c2ccccc2)C(=C[C@H]1c1ccccc1)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](C(=O)c2ccccc2)C(=C[C@@H]1c1ccccc1)c1ccccc1)c1ccc(C)cc1
Title of publication	Facile synthesis of substituted 3-aminofurans through a tandem reaction of N-sulfonyl-1,2,3-triazoles with propargyl alcohols.
Authors of publication	Cheng, Xing; Yu, Yinghua; Mao, Zhifeng; Chen, Jianxin; Huang, Xueliang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	16
Pages of publication	3878 - 3882
a	13.9018 ± 0.0004 Å
b	17.531 ± 0.0004 Å
c	9.7328 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2372 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155001.cif
182785	2016-05-06	cif/ Updating files of 7154999, 7155000, 7155001 Original log message: Adding full bibliography for 7154999--7155001.cif.	7155001.cif
177120	2016-03-02	cif/ Adding structures of 7154999, 7155000, 7155001 via cif-deposit CGI script.	7155001.cif