Information card for entry 7152375

Structure parameters

• Formula: C15 H14 Cl2 N O5 P
• Calculated formula: C15 H14 Cl2 N O5 P
• SMILES: ClC1=C(Cl)C(=O)N2C1(P(=O)(OCC)OCC)C(=O)c1c2cccc1
• Title of publication: A novel approach to isoindolo[2,1-a]indol-6-ones.
• Authors of publication: Duncanson, Philip; Cheong, Yuen-Ki; Motevalli, Majid; Griffiths, D. Vaughan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4266 - 4279
• a: 12.4096 ± 0.0003 Å
• b: 9.6934 ± 0.0002 Å
• c: 27.4755 ± 0.0007 Å
• α: 90°
• β: 92.943 ± 0.001°
• γ: 90°
• Cell volume: 3300.7 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No