Crystallography Open Database

Information card for entry 1552994

Preview

Coordinates	1552994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F N O3
Calculated formula	C17 H14 F N O3
SMILES	F[C@@]1([C@H](O)c2ccccc2C1)[C@]1(O)C(=O)Nc2c1cccc2
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	8.1719 ± 0.0015 Å
b	6.8476 ± 0.0012 Å
c	12.493 ± 0.002 Å
α	90°
β	97.076 ± 0.007°
γ	90°
Cell volume	693.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1336
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1552994.cif