Information card for entry 2236186

Structure parameters

• Chemical name: 10'-Chloro-3',4'-dihydro-2'<i>H</i>-spiro[cyclopropane- 1,7'(6'<i>H</i>)-pyrimido[2,1-<i>a</i>]isoquinolin]-6'-one
• Formula: C14 H13 Cl N2 O
• Calculated formula: C14 H13 Cl N2 O
• SMILES: Clc1ccc2C3(C(=O)N4C(=NCCC4)c2c1)CC3
• Title of publication: 10'-Chloro-3',4'-dihydro-2'<i>H</i>-spiro[cyclopropane-1,7'(6'<i>H</i>)-pyrimido[2,1-<i>a</i>]isoquinolin]-6'-one
• Authors of publication: Okuda, Kensuke; Hirota, Takashi; Nishina, Yuta; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3252
• a: 8.8746 ± 0.0005 Å
• b: 13.3273 ± 0.0007 Å
• c: 9.8331 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1163 ± 0.11 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes