Information card for entry 7212526

Structure parameters

• Formula: C3 D7 N O2
• Calculated formula: C3 D7 N O2
• SMILES: O=C([O-])[C@@]([N+]([2H])([2H])[2H])(C([2H])([2H])[2H])[2H]
• Title of publication: The effect of pressure on the crystal structure of l-alanine
• Authors of publication: Funnell, Nicholas P.; Dawson, Alice; Francis, Duncan; Lennie, Alistair R.; Marshall, William G.; Moggach, Stephen A.; Warren, John E.; Parsons, Simon
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2573
• a: 5.8204 ± 0.0009 Å
• b: 12.2496 ± 0.0018 Å
• c: 5.7419 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 409.38 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Cell measurement pressure: 0.77 ± 0.03 kPa
• 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
• Goodness-of-fit parameter for all reflections: 1.104
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No