Information card for entry 1560706

Structure parameters

• Chemical name: 1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one
• Formula: C19 H22 F N5 O
• Calculated formula: C19 H22 F N5 O
• SMILES: Fc1cc2[nH]c3c(c2cc1)c(ncn3)N(C)C1CCCN(C1)C(=O)CC
• Title of publication: 1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one
• Authors of publication: Andreev, Stanislav; Schollmeyer, Dieter; Koch, Pierre
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 2
• Pages of publication: x210159
• a: 10.6982 ± 0.0003 Å
• b: 19.8473 ± 0.0008 Å
• c: 16.7642 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes