Crystallography Open Database

Information card for entry 4135475

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Structure parameters

Formula	C21 H15 Br2 N O3 S
Calculated formula	C21 H15 Br2 N O3 S
SMILES	Brc1ccc(S(=O)(=O)N2C(=O)[C@@]3(C(=CC=C(Br)C=C3)C2)c2ccccc2)cc1
Title of publication	Asymmetric Intramolecular Dearomatization of Nonactivated Arenes with Ynamides for Rapid Assembly of Fused Ring System under Silver Catalysis
Authors of publication	Ito, Tsubasa; Harada, Shingo; Homma, Haruka; Takenaka, Hiroki; Hirose, Shumpei; Nemoto, Tetsuhiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	6.75499 ± 0.00015 Å
b	10.0036 ± 0.0002 Å
c	28.9 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1952.89 ± 0.08 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0246
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135475.cif
260316	2021-01-01	cif/ Adding structures of 4135475 via cif-deposit CGI script.	4135475.cif