Information card for entry 7051998

Structure parameters

• Common name: aprepitant, form I
• Formula: C23 H21 F7 N4 O3
• Calculated formula: C23 H21 F7 N4 O3
• Title of publication: Packing polymorphism of a conformationally flexible molecule (aprepitant)
• Authors of publication: Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Laus, Gerhard; Wieser, Josef; Griesser, Ulrich J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1677
• a: 7.421 ± 0.004 Å
• b: 7.71 ± 0.004 Å
• c: 42.2 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2414.5 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No