Crystallography Open Database

Information card for entry 4025683

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Structure parameters

Formula	C23 H19 N S
Calculated formula	C23 H19 N S
SMILES	Cc1nc(c(c2ccccc2)s1)C(c1ccccc1)c1ccccc1
Title of publication	Brønsted Acid Catalyzed Cyclization of Propargylic Alcohols with Thioamides. Facile Synthesis of Di- and Trisubstituted Thiazoles
Authors of publication	Xiaoxiang Zhang; Wan Teng Teo; Sally; Philip Wai Hong Chan
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6290 - 6293
a	9.6709 ± 0.0003 Å
b	10.2215 ± 0.0004 Å
c	10.6585 ± 0.0006 Å
α	107.473 ± 0.003°
β	92.291 ± 0.002°
γ	116.375 ± 0.002°
Cell volume	881.65 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2512
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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