Information card for entry 7243944

Structure parameters

• Chemical name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
• Formula: C23 H36 N2 O2
• Calculated formula: C23 H36 N2 O2
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 6.66 ± 0.19 Å
• b: 13.2 ± 0.3 Å
• c: 26.77 ± 0.12 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353 ± 9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.1799
• Residual factor for significantly intense reflections: 0.1351
• Weighted residual factors for significantly intense reflections: 0.2804
• Weighted residual factors for all reflections included in the refinement: 0.3083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No