Information card for entry 2236996

Structure parameters

• Chemical name: 4'-Methyl-14',19'-dioxa-4'-azaspiro[acenaphthylene-1,5'- tetracyclo[18.4.0.0^2,6^.0^8,13^]tetracosane]-1'(24'),8',10',12',20',22'- hexaene-2,7'(1<i>H</i>)-dione
• Formula: C33 H29 N O4
• Calculated formula: C33 H29 N O4
• SMILES: C1[C@@H]2[C@@H]([C@@]3(C(=O)c4cccc5c4c3ccc5)N1C)C(=O)c1ccccc1OCCCCOc1ccccc21.C1[C@H]2[C@H]([C@]3(C(=O)c4cccc5c4c3ccc5)N1C)C(=O)c1ccccc1OCCCCOc1ccccc21
• Title of publication: 4'-Methyl-14',19'-dioxa-4'-azaspiro[acenaphthylene-1,5'-tetracyclo[18.4.0.0^2,6^.0^8,13^]tetracosane]-1'(24'),8',10',12',20',22'-hexaene-2,7'(1<i>H</i>)-dione
• Authors of publication: Narayanan, Sibi; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3345
• a: 11.248 ± 0.002 Å
• b: 16.609 ± 0.003 Å
• c: 14.037 ± 0.003 Å
• α: 90°
• β: 92.965 ± 0.006°
• γ: 90°
• Cell volume: 2618.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes