Information card for entry 2237117

Structure parameters

• Chemical name: Ethyl 27-oxo-15-oxa-2,20- diazahexacyclo[18.6.1.0^1,8^.0^2,6^.0^9,14^.0^21,26^]heptacosa- 9,11,13,21,23,25-hexaene-7-carboxylate
• Formula: C27 H30 N2 O4
• Calculated formula: C27 H30 N2 O4
• SMILES: CCOC(=O)[C@H]1[C@@H]2CCCN2[C@]23[C@@H]1c1ccccc1OCCCCN(C2=O)c1c3cccc1.CCOC(=O)[C@@H]1[C@H]2CCCN2[C@@]23[C@H]1c1ccccc1OCCCCN(C2=O)c1c3cccc1
• Title of publication: Ethyl 27-oxo-15-oxa-2,20-diazahexacyclo[18.6.1.0^1,8^.0^2,6^.0^9,14^.0^21,26^]heptacosa-9,11,13,21,23,25-hexaene-7-carboxylate
• Authors of publication: Narayanan, Sibi; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o23 - o24
• a: 8.9327 ± 0.0005 Å
• b: 10.0068 ± 0.0005 Å
• c: 14.6379 ± 0.0011 Å
• α: 103.988 ± 0.004°
• β: 95.023 ± 0.004°
• γ: 113.775 ± 0.003°
• Cell volume: 1136.41 ± 0.13 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: 0.0588
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes