Information card for entry 7229362

Structure parameters

• Formula: C12 H10 N2 O4
• Calculated formula: C12 H10 N2 O4
• SMILES: C1(=O)c2c(C(N3C(=O)N(C(=O)C3)C)O1)cccc2
• 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: 25.8352 ± 0.0011 Å
• b: 7.7514 ± 0.0003 Å
• c: 11.3697 ± 0.0004 Å
• α: 90°
• β: 102.229 ± 0.004°
• γ: 90°
• Cell volume: 2225.22 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0499
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No