Information card for entry 4503559

Structure parameters

• Formula: C19 H24 N2 O3
• Calculated formula: C19 H24 N2 O3
• SMILES: O=C(O)[C@@H](C)c1ccc(cc1)CC(C)C.O=C(N)c1cnccc1
• Title of publication: Applying Hot-Stage Microscopy to Co-Crystal Screening: A Study of Nicotinamide with Seven Active Pharmaceutical Ingredients
• Authors of publication: Berry, David J.; Seaton, Colin C.; Clegg, William; Harrington, Ross W.; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B.; Storey, Richard; Jones, William; Friščić, Tomislav; Blagden, Nicholas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1697
• a: 5.411 ± 0.0006 Å
• b: 55.883 ± 0.006 Å
• c: 11.9006 ± 0.0013 Å
• α: 90°
• β: 90.004 ± 0.002°
• γ: 90°
• Cell volume: 3598.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.6926 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No