Crystallography Open Database

Information card for entry 1545520

Preview

Coordinates	1545520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Cl F3 N5 O2
Calculated formula	C19 H13 Cl F3 N5 O2
SMILES	Clc1ccc(cc1)C#C[C@@](O)(C(F)(F)F)[C@@H](N=N#N)C(=O)N1c2ncccc2CC1
Title of publication	Catalytic asymmetric synthesis of CF3-substituted tertiary propargylic alcohols via direct aldol reaction of α-N3 amide
Authors of publication	Noda, Hidetoshi; Amemiya, Fuyuki; Weidner, Karin; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3260
a	10.7343 ± 0.0003 Å
b	12.0336 ± 0.0003 Å
c	28.9712 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3742.28 ± 0.17 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0974
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194996 (current)	2017-04-05	cif/ Updating files of 1545518, 1545519, 1545520 Original log message: Adding full bibliography for 1545518--1545520.cif.	1545520.cif
194072	2017-03-08	cif/ Adding structures of 1545518, 1545519, 1545520 via cif-deposit CGI script.	1545520.cif