Information card for entry 2238612

Structure parameters

• Chemical name: 3,22-Dioxa-11,14-diazapentacyclo[12.8.0.0^2,11^.0^5,10^.0^15,20^]docosa-5(10),6,8,15(20),16,18-hexaene-4,21-dione
• Formula: C18 H14 N2 O4
• Calculated formula: C18 H14 N2 O4
• SMILES: N12[C@@H](OC(=O)c3c2cccc3)[C@H]2N(CC1)c1c(C(=O)O2)cccc1.N12[C@H](OC(=O)c3c2cccc3)[C@@H]2N(CC1)c1c(C(=O)O2)cccc1
• Title of publication: 3,22-Dioxa-11,14-diazapentacyclo[12.8.0.0^2,11^.0^5,10^.0^15,20^]docosa-5(10),6,8,15(20),16,18-hexaene-4,21-dione
• Authors of publication: Ren, Xiaolin; Feng, Jiao; Wang, Jinglin; Liu, Bin; Yang, Binsheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1535
• a: 8.058 ± 0.001 Å
• b: 8.2629 ± 0.0011 Å
• c: 12.0972 ± 0.0014 Å
• α: 74.956 ± 0.002°
• β: 73.868 ± 0.001°
• γ: 72.311 ± 0.001°
• Cell volume: 723.54 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1086
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No