Information card for entry 7205685

Structure parameters

• Formula: C27 H30 N2 O5
• Calculated formula: C27 H30 N2 O5
• SMILES: O(c1ccc2c(c(ccn2)[C@@H](O)[C@@H]2C[C@H]3CC[NH+]2C[C@H]3C=C)c1)C.O=C([O-])c1ccc(O)cc1
• Title of publication: Heterosynthon mediated tailored synthesis of pharmaceutical complexes: a solid-state NMR approach
• Authors of publication: Khan, Mujeeb; Enkelmann, Volker; Brunklaus, Gunther
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3213
• a: 6.9147 ± 0.0005 Å
• b: 36.1972 ± 0.0011 Å
• c: 9.4766 ± 0.0008 Å
• α: 90°
• β: 92.126 ± 0.003°
• γ: 90°
• Cell volume: 2370.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No