Information card for entry 7116270

Structure parameters

• Formula: C14 H15 N O
• Calculated formula: C14 H15 N O
• SMILES: O=C1N2C(C/C1=C\c1ccccc1)CCC2
• Title of publication: Intramolecular Schmidt reaction of acyl chlorides with alkyl azides: preparation of pyrrolizine by intramolecular capture of intermediates with alkenes or alkynes.
• Authors of publication: Wang, Bao-Juan; Xue, Ping; Gu, Peiming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2277 - 2279
• a: 7.8602 ± 0.0006 Å
• b: 8.4121 ± 0.0008 Å
• c: 9.3329 ± 0.0007 Å
• α: 102.282 ± 0.007°
• β: 108.921 ± 0.007°
• γ: 93.927 ± 0.007°
• Cell volume: 564.05 ± 0.09 ų
• Cell temperature: 294.9 ± 0.5 K
• Ambient diffraction temperature: 294.9 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No