Crystallography Open Database

Information card for entry 7157463

Preview

Coordinates	7157463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H32 Br N3 O6
Calculated formula	C31 H32 Br N3 O6
Title of publication	A Rh-catalyzed three-component reaction for the diastereoselective synthesis of pyrazolone derivatives with contiguous quaternary stereocenters.
Authors of publication	Ao, Chaoqun; Huang, Jingjing; Xu, Xinfang; Jia, Shikun; Kang, Zhenghui; Hu, Wenhao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	18
Pages of publication	3466 - 3470
a	8.3958 ± 0.0001 Å
b	10.3211 ± 0.0002 Å
c	33.5425 ± 0.0005 Å
α	90°
β	91.208 ± 0.001°
γ	90°
Cell volume	2905.94 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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

Version history

Revision	Date	Message	Files
252924 (current)	2020-06-05	cif/ Updating files of 7157463 Original log message: Adding full bibliography for 7157463.cif.	7157463.cif
250680	2020-04-13	cif/ Adding structures of 7157463 via cif-deposit CGI script.	7157463.cif