Information card for entry 2238751

Structure parameters

• Chemical name: 2,15-Dioxa-7,18,19,20,23-pentaazaheptacyclo[21.6.1.1^17,20^.0^1,8^.0^3,7^.0^9,14^.0^24,29^]hentriaconta-9,11,13,17(31),18,24,26,28-octaen-30-one
• Formula: C24 H23 N5 O3
• Calculated formula: C24 H23 N5 O3
• SMILES: C1(=O)[C@@]23c4c(cccc4)N1CCn1cc(COc4c([C@@H]2N2[C@@H](CCC2)O3)cccc4)nn1.C1(=O)[C@]23c4c(cccc4)N1CCn1cc(COc4c([C@H]2N2[C@H](CCC2)O3)cccc4)nn1
• Title of publication: 2,15-Dioxa-7,18,19,20,23-pentaazaheptacyclo[21.6.1.1^17,20^.0^1,8^.0^3,7^.0^9,14^.0^24,29^]hentriaconta-9,11,13,17(31),18,24,26,28-octaen-30-one
• Authors of publication: Subhashree, Govindarajulu Rangabashyam; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan; Gayathri, Dasararaju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1637
• a: 9.273 ± 0.005 Å
• b: 10.983 ± 0.005 Å
• c: 20.096 ± 0.005 Å
• α: 90°
• β: 90.038 ± 0.005°
• γ: 90°
• Cell volume: 2046.7 ± 1.5 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: 0.067
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No