Crystallography Open Database

Information card for entry 7250209

Preview

Coordinates	7250209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N5 O4 S
Calculated formula	C27 H35 N5 O4 S
Title of publication	New salt-solvates of Mirabegron: a combined experimental and computational study
Authors of publication	Prohens, Rafel; Barbas, Rafael; Barceló-Oliver, Miquel; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	17
Pages of publication	2720 - 2728
a	7.9585 ± 0.0006 Å
b	9.7595 ± 0.0008 Å
c	18.6559 ± 0.0016 Å
α	81.61 ± 0.004°
β	88.461 ± 0.004°
γ	83.493 ± 0.003°
Cell volume	1424.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.1957
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
300692 (current)	2025-07-06	cif/ Updating files of 7250208, 7250209, 7250210 Original log message: Adding full bibliography for 7250208--7250210.cif.	7250209.cif
298676	2025-04-02	cif/ Adding structures of 7250208, 7250209, 7250210 via cif-deposit CGI script.	7250209.cif