Crystallography Open Database

Information card for entry 7249409

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Coordinates	7249409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H19 Br N2 O2 S
Calculated formula	C27 H19 Br N2 O2 S
SMILES	S=C(NC(=O)c1c(c(C=O)ccc1)c1c(c2ccccc2)cccc1)Nc1cc(Br)ccc1
Title of publication	Synthesis of axially chiral thiourea by NHC-catalyzed desymmetrizative amidation
Authors of publication	Wu, Yingtao; Guan, Xin; Jiao, Kehan; Zhao, Huaqiu; Li, Mingrui; Sun, Jiaqiong; Zheng, Guangfan; Zhang, Qian
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	21
Pages of publication	10940 - 10949
a	9.2241 ± 0.0008 Å
b	10.399 ± 0.001 Å
c	25.056 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2403.4 ± 0.4 Å³
Cell temperature	287 ± 2 K
Ambient diffraction temperature	287.16 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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