Information card for entry 4502987

Structure parameters

• Formula: C12 H20 N2 O8
• Calculated formula: C12 H20 N2 O8
• SMILES: OC(=O)[C@@H](O)[C@H](O)C(=O)O.O=C1CCCN1[C@@H](CC)C(=O)N
• Title of publication: Advances in Pharmaceutical Co-crystal Screening: Effective Co-crystal Screening through Structural Resemblance
• Authors of publication: Springuel, Géraldine; Norberg, Bernadette; Robeyns, Koen; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 475
• a: 5.9162 ± 0.0002 Å
• b: 12.97 ± 0.0006 Å
• c: 20.0643 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.6 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No