Information card for entry 7240201

Structure parameters

• Formula: C20 H19 Cl F3 N3 O4
• Calculated formula: C20 H19 Cl F3 N3 O4
• Title of publication: Invitation to Submit: The Cambridge Structural Database " A peculiar dehydration and solid-solid phase transition of the active pharmaceutical ingredient AZD9898 based on in situ single crystal-to-single crystal transformations "
• Authors of publication: Pettersen, Anna; Putra, Okky Dwichandra; Light, Mark E.; Namatame, Yukiko
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.1429 ± 0.0004 Å
• b: 11.095 ± 0.0005 Å
• c: 11.6725 ± 0.0005 Å
• α: 103.187 ± 0.004°
• β: 105.203 ± 0.004°
• γ: 104.668 ± 0.004°
• Cell volume: 1048.93 ± 0.09 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No