Crystallography Open Database

Information card for entry 2022891

2022890 << 2022891 >> 2022892

Preview

Coordinates	2022891.cif
Original IUCr paper	HTML

Structure parameters

Common name	Deferiprone-Catechol (1:1)
Formula	C13 H15 N O4
Calculated formula	C13 H15 N O4
Title of publication	Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug
Authors of publication	Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	946 - 964
a	9.4231 ± 0.0001 Å
b	10.3938 ± 0.0001 Å
c	24.7171 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2420.84 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
286864 (current)	2023-10-10	cif/ hkl/ Adding structures of 2022888, 2022889, 2022890, 2022891, 2022892, 2022893, 2022894, 2022895, 2022896, 2022897, 2022898, 2022899 via cif-deposit CGI script.	2022891.cif