Crystallography Open Database

Information card for entry 4514202

Preview

Coordinates	4514202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Cl N3 O4
Calculated formula	C30 H30 Cl N3 O4
SMILES	Clc1ccc2c(CCOC3(NC(=O)OC(C)(C)C)C(=O)N(c4c3cccc4)Cc3ccccc3)c[nH]c2c1
Title of publication	Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines
Authors of publication	Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6984
a	9.6201 ± 0.001 Å
b	10.3131 ± 0.0012 Å
c	14.6525 ± 0.0017 Å
α	78.547 ± 0.009°
β	72.894 ± 0.009°
γ	89.686 ± 0.009°
Cell volume	1359.6 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.1051
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2377
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202643 (current)	2017-11-07	cif/ Updating files of 4514201, 4514202 Original log message: Adding full bibliography for 4514201--4514202.cif.	4514202.cif
201082	2017-09-21	cif/ Adding structures of 4514202 via cif-deposit CGI script.	4514202.cif