Information card for entry 7200756

Structure parameters

• Formula: C20 H33 N O7
• Calculated formula: C20 H33 N O7
• SMILES: Oc1ccc(cc1)C(C1(O)CCCCC1)C[NH+](C)C.[O-]C(=O)CCC(=O)O.O
• Title of publication: Polytypism in desvenlafaxine succinate monohydrate
• Authors of publication: Duggirala, Naga Kiran; Kanniah, Sundara Lakshmi; Muppidi, Vamsee Krishna; Thaimattam, Ram; Devarakonda, Surya
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 989
• a: 6.539 ± 0.006 Å
• b: 9.325 ± 0.009 Å
• c: 17.317 ± 0.017 Å
• α: 83.307 ± 0.017°
• β: 88.561 ± 0.019°
• γ: 89.15 ± 0.02°
• Cell volume: 1048.3 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1367
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No