Crystallography Open Database

Information card for entry 4514918

Preview

Coordinates	4514918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N5 O
Calculated formula	C20 H23 N5 O
SMILES	O(c1ccc(Nc2nc(nc(n2)N)c2ccc(cc2)C(C)(C)C)cc1)C
Title of publication	New One-Pot Synthesis of 1,3,5-Triazines: Three-Component Condensation, Dimroth Rearrangement, and Dehydrogenative Aromatization.
Authors of publication	Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.
Journal of publication	ACS combinatorial science
Year of publication	2019
Journal volume	21
Journal issue	7
Pages of publication	548 - 555
a	14.3159 ± 0.0001 Å
b	10.6004 ± 0.0001 Å
c	12.1334 ± 0.0001 Å
α	90°
β	98.394 ± 0.001°
γ	90°
Cell volume	1821.57 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220079 (current)	2019-10-28	cif/ Adding structures of 4514918 via cif-deposit CGI script.	4514918.cif