Information card for entry 1508745

Structure parameters

• Formula: C13 H12 N2 O3
• Calculated formula: C13 H12 N2 O3
• SMILES: O=C1N2[C@@]3(C(=C1)C[C@H](C(=C3)N(=O)=O)C=C)C=CC2.O=C1N2[C@]3(C(=C1)C[C@@H](C(=C3)N(=O)=O)C=C)C=CC2
• Title of publication: Complex polycyclic scaffolds by metathesis rearrangement of Himbert arene/allene cycloadducts.
• Authors of publication: Lam, Jonathan K.; Schmidt, Yvonne; Vanderwal, Christopher D.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5566 - 5569
• a: 10.5663 ± 0.0007 Å
• b: 10.9334 ± 0.0007 Å
• c: 11.1163 ± 0.0008 Å
• α: 90°
• β: 116.977 ± 0.0007°
• γ: 90°
• Cell volume: 1144.48 ± 0.13 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No