Crystallography Open Database

Information card for entry 8105214

Preview

Coordinates	8105214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N5 O4
Calculated formula	C26 H17 N5 O4
SMILES	C(#N)c1ccc(cc1)C(=O)Nc1ccc(cc1)Nc1c2c(ncn1)oc1c2cc(cc1)C(=O)OC
Title of publication	Crystal structure of methyl 4-{[4-(4-cyanobenzamido)phenyl]amino}benzofuro[2,3-d]pyrimidine-6-carboxylate, C26H17N5O4
Authors of publication	Li, Pei-Xuan; Hui, Wei; Jing, Qin-Qin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	2
Pages of publication	315 - 317
a	8.9297 ± 0.0012 Å
b	10.9926 ± 0.0015 Å
c	12.6758 ± 0.0018 Å
α	104.532 ± 0.002°
β	96.312 ± 0.002°
γ	112.398 ± 0.002°
Cell volume	1083.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
275327 (current)	2022-05-11	cif/ Adding structures of 8105214 via cif-deposit CGI script.	8105214.cif