Information card for entry 2312545

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 ų
• 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 Fobs: No