Crystallography Open Database

Information card for entry 7157987

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Structure parameters

Formula	C22 H18 Br N O3 S
Calculated formula	C22 H18 Br N O3 S
SMILES	Brc1cc2c(n(c3sc(cc23)C(=O)c2ccccc2)C(=O)OC(C)(C)C)cc1
Title of publication	A cascade deprotonation/intramolecular aldol reaction of α-carbonyl sulfonium ylides with 2-mercaptoindole-3-carbaldehydes and 2-mercaptobenzaldehydes to access thieno[2,3-<i>b</i>]indoles and benzothiophenes.
Authors of publication	Yang, Lei; Zhou, Shun; Zhao, Jian-Qiang; You, Yong; Wang, Zhen-Hua; Zhou, Ming-Qiang; Yuan, Wei-Cheng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	16
Pages of publication	3678 - 3686
a	9.6907 ± 0.0012 Å
b	10.3979 ± 0.001 Å
c	11.4082 ± 0.0013 Å
α	88.986 ± 0.009°
β	65.263 ± 0.011°
γ	80.064 ± 0.009°
Cell volume	1026.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.049
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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