Crystallography Open Database

Information card for entry 2312546

Preview

Coordinates	2312546.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	3.7001 ± 0.0004 Å
b	12.4583 ± 0.0015 Å
c	22.846 ± 0.003 Å
α	89.55 ± 0.008°
β	86.967 ± 0.006°
γ	81.46 ± 0.006°
Cell volume	1040 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0903
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2312546.cif