Information card for entry 2232032

Structure parameters

• Chemical name: 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole
• Formula: C20 H18 N2 O3
• Calculated formula: C20 H18 N2 O3
• SMILES: c1cccc2c1c(c(C)[nH]2)C(CN(=O)=O)c1ccccc1OCC#C
• Title of publication: 2-Methyl-3-{2-nitro-1-[2-(prop-2-yn-1-yloxy)phenyl]ethyl}-1<i>H</i>-indole
• Authors of publication: Narayanan, P.; Sethusankar, K.; Ramachandiran, K.; Perumal, P. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2658
• a: 23.3474 ± 0.0007 Å
• b: 23.3474 ± 0.0007 Å
• c: 12.8536 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7006.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes