Crystallography Open Database

Information card for entry 7158336

Preview

Coordinates	7158336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Br2 N2 O4 S
Calculated formula	C27 H26 Br2 N2 O4 S
SMILES	BrC(C(=O)N(OCc1ccc(Br)cc1)[C@@H]1C(=C)N(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2)(C)C
Title of publication	Box-copper catalyzed cascade asymmetric amidation for chiral <i>exo</i>-methylene aminoindoline derivatives.
Authors of publication	Yang, Xiao-Peng; Lv, Hao-Peng; Yang, Hao-Di; Wang, Bai-Lin; Wang, Xing-Wang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	43
Pages of publication	9373 - 9378
a	8.9489 ± 0.0003 Å
b	10.214 ± 0.0002 Å
c	29.3155 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2679.56 ± 0.12 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0638
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
271215 (current)	2021-12-07	cif/ Updating files of 7158336 Original log message: Adding full bibliography for 7158336.cif.	7158336.cif
269872	2021-10-09	cif/ Adding structures of 7158336 via cif-deposit CGI script.	7158336.cif