Information card for entry 7229361

Structure parameters

• Formula: C12 H8 N2 O3
• Calculated formula: C12 H8 N2 O3
• SMILES: O=C1N(C)C(=O)N2C1=Cc1ccccc1C2=O
• 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: 7.2887 ± 0.0008 Å
• b: 7.9722 ± 0.0007 Å
• c: 9.8335 ± 0.001 Å
• α: 95.529 ± 0.008°
• β: 103.372 ± 0.009°
• γ: 115.216 ± 0.01°
• Cell volume: 490.45 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No