Information card for entry 2219956

Structure parameters

• Chemical name: (<i>Z</i>)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1<i>H</i>-indol-1-ylmethyl]benzoate
• Formula: C25 H24 N2 O3
• Calculated formula: C25 H24 N2 O3
• SMILES: n1(cc(c2ccccc12)/C=C/1N2CCC(CC2)C1=O)Cc1ccc(cc1)C(=O)OC
• Title of publication: (<i>Z</i>)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1<i>H</i>-indol-1-ylmethyl]benzoate
• Authors of publication: Reddy, Thirupathi Reddy Yerram; Penthala, Narsimha Reddy; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2050
• a: 9.8597 ± 0.0003 Å
• b: 10.3037 ± 0.0003 Å
• c: 11.3515 ± 0.0004 Å
• α: 106.647 ± 0.0014°
• β: 111.437 ± 0.0013°
• γ: 92.7863 ± 0.0015°
• Cell volume: 1013.13 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1282
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes