Information card for entry 7212308

Structure parameters

• Formula: C9 H31 N O9
• Calculated formula: C9 H31 N O9
• SMILES: C1(CCCCC1)(C[NH3+])CC(=O)[O-].O.O.O.O.O.O.O
• Title of publication: Searching for novel crystal forms by in situ high-pressure crystallisation: the example of gabapentin heptahydrate
• Authors of publication: Fabbiani, Francesca P. A.; Levendis, Demetrius C.; Buth, Gernot; Kuhs, Werner F.; Shankland, Norman; Sowa, Heidrun
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2354
• a: 6.7906 ± 0.0012 Å
• b: 7.3159 ± 0.0004 Å
• c: 15.8428 ± 0.0014 Å
• α: 86.297 ± 0.006°
• β: 78.924 ± 0.011°
• γ: 72.713 ± 0.006°
• Cell volume: 737.49 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0528
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9522
• Diffraction radiation wavelength: 0.72 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No