Crystallography Open Database

Information card for entry 4514201

Preview

Coordinates	4514201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Br N3 O4
Calculated formula	C30 H30 Br N3 O4
SMILES	Brc1cc2[C@@](NC(=O)OC(C)(C)C)([C@@]34[C@H](OCC4)Nc4ccccc34)C(=O)N(c2cc1)Cc1ccccc1
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	8.2547 ± 0.0002 Å
b	11.7633 ± 0.0002 Å
c	28.9888 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2814.89 ± 0.11 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
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	0.0529
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4514201.cif
201081	2017-09-21	cif/ Adding structures of 4514201 via cif-deposit CGI script.	4514201.cif