Information card for entry 2229369

Structure parameters

• Chemical name: (2<i>Z</i>,3<i>E</i>)-2-{[1-(4-Chlorobenzyl)-1<i>H</i>-indol-3- yl]methylidene}quinuclidin-3-one oxime
• Formula: C23 H22 Cl N3 O
• Calculated formula: C23 H22 Cl N3 O
• SMILES: n1(cc(c2c1cccc2)/C=C/1N2CCC(\C1=N/O)CC2)Cc1ccc(Cl)cc1
• Title of publication: (2<i>Z</i>,3<i>E</i>)-2-{[1-(4-Chlorobenzyl)-1<i>H</i>-indol-3-yl]methylidene}quinuclidin-3-one oxime
• Authors of publication: Penthala, Narsimha Reddy; Reddy, Thirupathi Reddy Yerram; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o735
• a: 5.8382 ± 0.0001 Å
• b: 10.7005 ± 0.0002 Å
• c: 30.9451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1933.19 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes