Information card for entry 7229360

Structure parameters

• Formula: C12 H8 N2 O3
• Calculated formula: C12 H8 N2 O3
• SMILES: C1(=O)C2=Cc3c(cccc3)N2C(=O)C(=O)N1C
• Title of publication: Total synthesis and structural revision of a mangrove alkaloid
• Authors of publication: Green, Michael T.; Peczkowski, Gary R.; Al-Ani, Aneesa J.; Benjamin, Sophie L.; Simpkins, Nigel S.; Jones, Alan M.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 77
• Pages of publication: 48754
• a: 5.6166 ± 0.0003 Å
• b: 10.8878 ± 0.0009 Å
• c: 16.1616 ± 0.0007 Å
• α: 98.989 ± 0.005°
• β: 90.256 ± 0.004°
• γ: 98.291 ± 0.006°
• Cell volume: 965.61 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0535
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No