Information card for entry 4510269

Structure parameters

• Formula: C48 H66 N4 O5
• Calculated formula: C48 H66 N4 O5
• SMILES: Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.Oc1c(cccc1C(C)C)C(C)C.O=C(N)c1ccncc1.O=C(N)c1ccncc1
• Title of publication: Formulation of Liquid Propofol as a Cocrystalline Solid
• Authors of publication: McKellar, Scott C.; Kennedy, Alan R.; McCloy, Neil C.; McBride, Eileen; Florence, Alastair J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2422
• a: 9.7937 ± 0.0003 Å
• b: 15.2747 ± 0.0005 Å
• c: 31.0802 ± 0.001 Å
• α: 90°
• β: 98.472 ± 0.003°
• γ: 90°
• Cell volume: 4598.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1752
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No