Crystallography Open Database

Information card for entry 2022863

2022862 << 2022863 >> 2022864

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Coordinates	2022863.cif
Original IUCr paper	HTML

Structure parameters

Common name	quabodepistat-2,5-dihydroxybenzoicacid
Chemical name	5-{[(3<i>R</i>,4<i>R</i>)-1-(4-Chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy}-8-fluoro-3,4-dihydroquinolin-2(1<i>H</i>)-one–2,5-dihydroxybenzoic acid (1/1)
Formula	C28 H26 Cl F3 N2 O8
Calculated formula	C28 H26 Cl F3 N2 O8
Title of publication	Crystal structure of a 1:1 co-crystal of quabodepistat (OPC-167832) with 2,5-dihydroxybenzoic acid using microcrystal electron diffraction
Authors of publication	Sakamoto, Nasa; Gato, Katsuhiko
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	10
a	5.6 ± 0.3 Å
b	9.6 ± 0.3 Å
c	28.2 ± 0.3 Å
α	90°
β	90.3 ± 0.09°
γ	90°
Cell volume	1516 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2455
Residual factor for significantly intense reflections	0.1602
Weighted residual factors for significantly intense reflections	0.4121
Weighted residual factors for all reflections included in the refinement	0.4803
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.0251 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286428 (current)	2023-09-20	cif/ Adding structures of 2022863 via cif-deposit CGI script.	2022863.cif