Crystallography Open Database

Information card for entry 1570369

Preview

Coordinates	1570369.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 1-(4-fluorobenzyl)-1<i>H</i>-indazole-3-carboxylate
Formula	C16 H13 F N2 O2
Calculated formula	C16 H13 F N2 O2
SMILES	Fc1ccc(Cn2nc(c3c2cccc3)C(=O)OC)cc1
Title of publication	Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate
Authors of publication	Doi, Takahiro; Sakai, Takayuki
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	11
Pages of publication	x230995
a	5.04322 ± 0.00003 Å
b	18.11509 ± 0.00013 Å
c	14.46487 ± 0.0001 Å
α	90°
β	90.46 ± 0.0006°
γ	90°
Cell volume	1321.44 ± 0.015 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1570369.cif
287769	2023-11-24	cif/ Adding structures of 1570369 via cif-deposit CGI script.	1570369.cif