Information card for entry 1555888

Structure parameters

• Formula: C10 H13 N O2
• Calculated formula: C10 H13 N O2
• SMILES: O=C(C)[C@@H]1[C@H]2CC(=O)N[C@@H]1C=CC2.O=C(C)[C@H]1[C@@H]2CC(=O)N[C@H]1C=CC2
• Title of publication: Conformationally Driven Two- and Three-Photon Cascade Processes in the Stereoselective Photorearrangement of Pyrroles.
• Authors of publication: Koovits, Paul J.; Knowles, Jonathan P.; Booker-Milburn, Kevin I
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 5608 - 5611
• a: 8.0081 ± 0.0003 Å
• b: 10.4609 ± 0.0003 Å
• c: 11.1597 ± 0.0004 Å
• α: 78.2095 ± 0.0019°
• β: 78.146 ± 0.002°
• γ: 81.6257 ± 0.0019°
• Cell volume: 890.37 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No