Crystallography Open Database

Information card for entry 8105657

Preview

Coordinates	8105657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3 O2
Calculated formula	C15 H13 N3 O2
SMILES	O(C(=O)Cc1ccc(c2cnc3n(ncc3)c2)cc1)C
Title of publication	Crystal structure of methyl 2-(4-(pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C15H13N3O2
Authors of publication	Fang, Bo; Meng, Jiang Ping; Luo, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	395 - 396
a	4.6502 ± 0.0018 Å
b	11.937 ± 0.003 Å
c	13.1822 ± 0.0019 Å
α	115.26 ± 0.04°
β	94.81 ± 0.05°
γ	96.49 ± 0.05°
Cell volume	650.4 ± 0.4 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	0.1535
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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