Information card for entry 1551611

Structure parameters

• Formula: C12 H12 I N O2
• Calculated formula: C12 H12 I N O2
• SMILES: Nc1cc2c(cc1)c(c(oc2=O)CCC)I
• Title of publication: Crystal Structure of 7-Amino-4-iodo-3-propyl-1<i>H</i>-isochromen-1-one
• Authors of publication: GUILLON, Jean; RONGA, Luisa; MARCHIVIE, Mathieu; LISOWSKI, Vincent
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 45
• a: 8.4258 ± 0.0008 Å
• b: 25.4258 ± 0.0018 Å
• c: 5.5515 ± 0.0006 Å
• α: 90°
• β: 103.301 ± 0.004°
• γ: 90°
• Cell volume: 1157.41 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No