Crystallography Open Database

Information card for entry 1575031

Preview

Coordinates	1575031.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R,Z)-N-(4-oxo-3-phenyl-6-(trifluoromethyl)-1,3-selenazinan-2-ylidene)benzamide
Formula	C18 H13 F3 N2 O2 Se
Calculated formula	C18 H13 F3 N2 O2 Se
Title of publication	Isothiourea catalysed enantioselective generation of point and axially chiral iminothia- and iminoselenazinanones
Authors of publication	Nimmo, Alastair J.; Goodfellow, Alister S.; Guntley, Jacob T.; McKay, Aidan P.; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	23
Pages of publication	10494 - 10502
a	9.51115 ± 0.00005 Å
b	16.17558 ± 0.00009 Å
c	10.71507 ± 0.00005 Å
α	90°
β	91.4505 ± 0.0005°
γ	90°
Cell volume	1647.97 ± 0.015 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300332 (current)	2025-07-04	cif/ Adding structures of 1575029, 1575030, 1575031 via cif-deposit CGI script.	1575031.cif