Crystallography Open Database

Information card for entry 1552993

Preview

Coordinates	1552993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl F N O3
Calculated formula	C17 H11 Cl F N O3
SMILES	Clc1ccc2NC(=O)[C@@](O)(c2c1)[C@@]1(C(=O)c2ccccc2C1)F
Title of publication	Highly stereoselective construction of adjacent tetrasubstituted carbon stereogenic centres via an organocatalytic Mukaiyama-aldol reaction of monofluorinated silyl enol ethers to isatins
Authors of publication	Liu, Yun-Lin; Liao, Fu-Min; Niu, Yan-Fei; Zhao, Xiao-Li; Zhou, Jian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	7
Pages of publication	742
a	6.6455 ± 0.0002 Å
b	14.068 ± 0.0005 Å
c	15.4102 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1440.68 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0426
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
232941 (current)	2019-11-23	cif/ Adding structures of 1552993, 1552994 via cif-deposit CGI script.	1552993.cif