Crystallography Open Database

Information card for entry 2022890

2022889 << 2022890 >> 2022891

Preview

Coordinates	2022890.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Deferiprone-Catechol (2:3) cocrystal
Formula	C32 H36 N2 O10
Calculated formula	C32 H36 N2 O10
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	6.9488 ± 0.0017 Å
b	9.982 ± 0.002 Å
c	20.881 ± 0.005 Å
α	90°
β	90.927 ± 0.007°
γ	90°
Cell volume	1448.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2022890.cif