Information card for entry 2013454

Structure parameters

• Common name: morphine di-(naphthalene-1-carboxylate)
• Formula: C39 H31 N O5
• Calculated formula: C39 H31 N O5
• SMILES: c12c(ccc3c1[C@@]14[C@H]([C@H](C=C[C@H]1[C@@H](C3)N(CC4)C)OC(=O)c1cccc3ccccc13)O2)OC(=O)c1cccc2ccccc12
• Title of publication: Inter- and intramolecular C—H···π interactions in morphine bis(1-naphthoate)
• Authors of publication: Gathergood, Nicholas; Scammells, Peter J.; Fallon, Gary D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o485 - o487
• a: 7.8435 ± 0.0001 Å
• b: 9.7218 ± 0.0002 Å
• c: 39.5921 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3019.01 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes