Information card for entry 7150809

Structure parameters

• Common name: in paper 2c
• Formula: C35 H25 N O
• Calculated formula: C35 H25 N O
• SMILES: O=C([C@@]12[C@@H]3[C@H]2C(=C(c2ccccc2)c2ccccc2)[C@H]([C@H]1c1ccc(cc1)C#N)C=C3)c1ccccc1.O=C([C@]12[C@H]3[C@@H]2C(=C(c2ccccc2)c2ccccc2)[C@@H]([C@@H]1c1ccc(cc1)C#N)C=C3)c1ccccc1
• Title of publication: Dichotomies in microwave-assisted propargyl-isomerization‒Claisen domino sequences dependent on base strengths
• Authors of publication: D'Souza, Daniel M.; Liao, Wei-Wei; Rominger, Frank; Müller, Thomas J. J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 532 - 539
• a: 12.1762 ± 0.0002 Å
• b: 17.4387 ± 0.0002 Å
• c: 20.106 ± 0.0001 Å
• α: 80.239 ± 0.001°
• β: 73.766 ± 0.001°
• γ: 73.137 ± 0.001°
• Cell volume: 3904.56 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No