Crystallography Open Database

Information card for entry 2243537

Preview

Coordinates	2243537.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H12 Cl N O2
Calculated formula	C14 H12 Cl N O2
Title of publication	Crystal structures of tolfenamic acid polymorphic forms I and II with precise hydrogen-atom positions for nuclear magnetic resonance studies
Authors of publication	Blade, Helen; Blundell, Charles D.; Vitorica-Yrezabal, Iñigo J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	9
Pages of publication	1421 - 1426
a	3.84618 ± 0.00014 Å
b	21.9502 ± 0.0007 Å
c	14.1764 ± 0.0005 Å
α	90°
β	94.235 ± 0.004°
γ	90°
Cell volume	1193.57 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0755
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.0976
Diffraction radiation probe	x-ray
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
255257 (current)	2020-08-12	cif/ Adding structures of 2243536, 2243537 via cif-deposit CGI script.	2243537.cif