Crystallography Open Database

Information card for entry 4037201

Preview

Coordinates	4037201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Br N O3
Calculated formula	C21 H20 Br N O3
SMILES	Brc1ccc2N(C(=O)[C@@](c2c1)(C)[C@H](c1ccccc1)C(=C)C(=O)OC)C.Brc1ccc2N(C(=O)[C@](c2c1)(C)[C@@H](c1ccccc1)C(=C)C(=O)OC)C
Title of publication	Pd(II)/β-ICD-Cocatalyzed Asymmetric Route to Oxindole Scaffold via Cascade Reaction of Diazoacetamides and MBH-Carbonates.
Authors of publication	Yang, Yang; Ma, Chaoqun; Thumar, Nilesh J.; Hu, Wenhao
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	18
Pages of publication	8537 - 8543
a	9.4241 ± 0.0003 Å
b	10.3964 ± 0.0003 Å
c	10.5946 ± 0.0003 Å
α	68.361 ± 0.001°
β	78.531 ± 0.001°
γ	83.62 ± 0.001°
Cell volume	944.79 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
235792 (current)	2019-11-24	cif/ Adding structures of 4037201 via cif-deposit CGI script.	4037201.cif