Crystallography Open Database

Information card for entry 4033203

Preview

Coordinates	4033203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 Cl F6 N2 O4
Calculated formula	C25 H21 Cl F6 N2 O4
SMILES	Clc1ccc(N2[C@H]3[C@@](C(=O)OCC)([C@H]3C(=N[C@@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)C(F)(F)F)cc1.Clc1ccc(N2[C@@H]3[C@](C(=O)OCC)([C@@H]3C(=N[C@]2(C(=O)OCC)C(F)(F)F)c2ccccc2)C(F)(F)F)cc1
Title of publication	Synthesis of 1,2-Dihydropyrimidine-2-carboxylates via Regioselective Addition of Rhodium(II) Carbenoids to 2H-Azirine-2-carbaldimines.
Authors of publication	Novikov, Mikhail S.; Rostovskii, Nikolai V.; Koronatov, Alexander N.; Zavyalov, Kirill V.; Zubakin, Grigory V.; Khlebnikov, Alexander F.; Starova, Galina L.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13396 - 13404
a	11.4731 ± 0.0004 Å
b	20.694 ± 0.0004 Å
c	11.6733 ± 0.0004 Å
α	90°
β	116.529 ± 0.004°
γ	90°
Cell volume	2479.71 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
204819 (current)	2018-01-06	cif/ Updating files of 4033202, 4033203, 4033204, 4033205 Original log message: Adding full bibliography for 4033202--4033205.cif.	4033203.cif
203462	2017-11-23	cif/ Adding structures of 4033202, 4033203, 4033204, 4033205 via cif-deposit CGI script.	4033203.cif