Crystallography Open Database

Information card for entry 2312545

Preview

Coordinates	2312545.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
Formula	C12 H9 N O5
Calculated formula	C12 H9 N O5
Title of publication	3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide.
Authors of publication	Palme, Paul R.; Goddard, Richard; Richter, Adrian; Imming, Peter; Seidel, Rüdiger W
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	8
a	13.0541 ± 0.0007 Å
b	13.4304 ± 0.0007 Å
c	13.1257 ± 0.0007 Å
α	90°
β	115.354 ± 0.002°
γ	90°
Cell volume	2079.57 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.1119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293327 (current)	2024-07-09	cif/ Adding structures of 2312545, 2312546 via cif-deposit CGI script.	2312545.cif