Information card for entry 7151699

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: N(=C\c1oc(cc1)C)/c1ccc(OC)cc1
• Title of publication: Flow synthesis of organic azides and the multistep synthesis of imines and amines using a new monolithic triphenylphosphine reagent.
• Authors of publication: Smith, Catherine J.; Smith, Christopher D.; Nikbin, Nikzad; Ley, Steven V.; Baxendale, Ian R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1927 - 1937
• a: 8.894 ± 0.0003 Å
• b: 8.467 ± 0.0003 Å
• c: 15.2509 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1148.48 ± 0.07 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No