Crystallography Open Database

Information card for entry 8105857

Preview

Coordinates	8105857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F2 N3 O2
Calculated formula	C21 H15 F2 N3 O2
SMILES	Fc1cc(F)c(cc1)c1cnn2c1ncc(c2)c1ccc(cc1)CC(=O)OC
Title of publication	Crystal structure of methyl 2-(4-(3-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C21H15F2N3O2
Authors of publication	Meng, Jiang Ping; Fang, Bo; Tan, Hong Bo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	805 - 807
a	7.389 ± 0.005 Å
b	14.011 ± 0.009 Å
c	16.733 ± 0.011 Å
α	96.568 ± 0.013°
β	100.432 ± 0.013°
γ	94.589 ± 0.013°
Cell volume	1683.5 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1596
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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
278122 (current)	2022-09-23	cif/ Adding structures of 8105857 via cif-deposit CGI script.	8105857.cif