Information card for entry 2228963

Structure parameters

• Common name: 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane
• Chemical name: 5-methyl-3,13,18-trioxa-5-azatetracyclo[17.4.0.0^2,6.0^7,12]tricosa- 1(19),7,9,11,20,22-hexaene
• Formula: C20 H23 N O3
• Calculated formula: C20 H23 N O3
• SMILES: c12ccccc1[C@H]1[C@H](c3ccccc3OCCCCO2)N(CO1)C.c12ccccc1[C@@H]1[C@@H](c3ccccc3OCCCCO2)N(CO1)C
• Title of publication: 4,9-Dioxa-1,3(1,2)-dibenzena-2(4,5)-1,3-oxazolidinacyclononaphane
• Authors of publication: Balakrishnan, B.; Seshadri, P. R.; Purushothaman, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o469
• a: 9.5193 ± 0.0007 Å
• b: 13.0996 ± 0.0008 Å
• c: 13.6 ± 0.0009 Å
• α: 90°
• β: 96.704 ± 0.003°
• γ: 90°
• Cell volume: 1684.3 ± 0.2 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: 0.0644
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes