Information card for entry 4502988

Structure parameters

• Formula: C16 H22 N2 O5
• Calculated formula: C16 H22 N2 O5
• SMILES: C1(=O)CCCN1[C@H](C(=O)N)CC.C(=O)([C@H](c1ccccc1)O)O
• 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: 11.9394 ± 0.0011 Å
• b: 5.6442 ± 0.0005 Å
• c: 13.2328 ± 0.0012 Å
• α: 90°
• β: 109.936 ± 0.01°
• γ: 90°
• Cell volume: 838.3 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.049
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No