Information card for entry 2207925

Structure parameters

• Chemical name: 4,6,12,14-Tetra-tert-butyl-17-N-(6-methylpyridin-2-yl)-8,16-dioxa-17- azatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2,4,6,10,12,14-hexaene methanol solvate
• Formula: C37 H52 N2 O3
• Calculated formula: C37 H52 N2 O3
• SMILES: Cc1cccc(n1)N1[C@@H]2Oc3c([C@H]1Oc1c2cc(cc1C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C.OC.Cc1cccc(n1)N1[C@H]2Oc3c([C@@H]1Oc1c2cc(cc1C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C.OC
• Title of publication: 4,6,12,14-Tetra-<i>tert</i>-butyl-17-<i>N</i>-(6-methylpyridin-2-yl)-8,16-dioxa-17-azatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadeca-2,4,6,10,12,14-hexaene methanol solvate
• Authors of publication: Xu, Li; Kim, Youngmee; Qi, Xin; Kim, Sung-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o243 - o245
• a: 10.282 ± 0.002 Å
• b: 12.775 ± 0.003 Å
• c: 15.601 ± 0.003 Å
• α: 66.313 ± 0.004°
• β: 82.711 ± 0.004°
• γ: 68.295 ± 0.004°
• Cell volume: 1743 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.616
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes