Information card for entry 1506300

Structure parameters

• Common name: frojm02
• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O=C1c2[nH]ccc2[C@H]([C@@H]1C(=O)OC)C(C)C.O=C1c2[nH]ccc2[C@@H]([C@H]1C(=O)OC)C(C)C
• Title of publication: A general method for the catalytic nazarov cyclization of heteroaromatic compounds.
• Authors of publication: Malona, John A.; Colbourne, Jessica M.; Frontier, Alison J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5661 - 5664
• a: 10.9577 ± 0.0018 Å
• b: 9.0799 ± 0.0015 Å
• c: 11.3076 ± 0.0019 Å
• α: 90°
• β: 96.931 ± 0.002°
• γ: 90°
• Cell volume: 1116.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No