Crystallography Open Database

Information card for entry 1557586

Preview

Coordinates	1557586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br Cl0 N O2
Calculated formula	C22 H18 Br N O2
SMILES	Brc1ccc(N2[C@H]3[C@H](c4ccccc4)C(=O)[C@@H]4[C@H]3[C@@]3(O[C@H]4C=C3)C2)cc1
Title of publication	A chiral cobalt(ii) complex catalyzed enantioselective aza-Piancatelli rearrangement/Diels‒Alder cascade reaction
Authors of publication	Shen, Bin; He, Qianwen; Dong, Shunxi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3862 - 3867
a	5.8675 ± 0.0003 Å
b	12.4208 ± 0.0007 Å
c	24.4967 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1785.3 ± 0.17 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0374
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257386 (current)	2020-10-06	cif/ Updating files of 1557586 Original log message: Adding full bibliography for 1557586.cif.	1557586.cif
251611	2020-05-05	cif/ Updating files of 1557586 Original log message: Adding full bibliography for 1557586.cif.	1557586.cif
249308	2020-03-12	cif/ Adding structures of 1557586 via cif-deposit CGI script.	1557586.cif