Crystallography Open Database

Information card for entry 8105089

Preview

Coordinates	8105089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 I N3 O2
Calculated formula	C15 H12 I N3 O2
Title of publication	Crystal structure of methyl 2-(4-(3-iodopyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C15H12IN3O2
Authors of publication	Fang, Bo; Jiang, Fang Fang; Meng, Jiang Ping
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	301 - 302
a	4.511 ± 0.002 Å
b	11.891 ± 0.006 Å
c	14.557 ± 0.007 Å
α	109.709 ± 0.009°
β	96.971 ± 0.009°
γ	97.054 ± 0.009°
Cell volume	718.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.067
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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