Crystallography Open Database

Information card for entry 2023331

2023330 << 2023331 >> 2023332

Preview

Coordinates	2023331.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-{[(4-{[1-({[(3,4-Dimethoxyphenyl)methyl](3-acetamidophenyl)carbamoyl}methyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-3-methoxyphenyl)methyl]amino}benzoic acid–acetonitrile–water (1/2/2)
Formula	C41 H48 N8 O10
Calculated formula	C41 H48 N8 O10
Title of publication	Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole
Authors of publication	Filley, Jonathan
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	1
a	9.1493 ± 0.0002 Å
b	12.3058 ± 0.0003 Å
c	20.1432 ± 0.0005 Å
α	76.076 ± 0.002°
β	84.791 ± 0.002°
γ	71.829 ± 0.002°
Cell volume	2091.19 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
296870 (current)	2024-12-14	cif/ Adding structures of 2023331 via cif-deposit CGI script.	2023331.cif