Information card for entry 4034143

Structure parameters

• Formula: C28 H25 N O4
• Calculated formula: C28 H25 N O4
• SMILES: c1ccccc1[C@@H]1[C@H]2[C@@](C(c3ccccc3)=N1)(C(=O)O[C@@H]2c1ccc(cc1)C)C(=O)OCC.c1ccccc1[C@H]1[C@@H]2[C@](C(c3ccccc3)=N1)(C(=O)O[C@H]2c1ccc(cc1)C)C(=O)OCC
• Title of publication: SnCl₄-Promoted [3+2] Annulation of γ-Butyrolactone-Fused Donor-Acceptor Cyclopropanes with Nitriles: Access to γ-Butyrolactone-Fused 1-Pyrrolines.
• Authors of publication: Tamilarasan, V. John; Srinivasan, Kannupal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8782 - 8787
• a: 9.9243 ± 0.0005 Å
• b: 11.2351 ± 0.0005 Å
• c: 11.9359 ± 0.0006 Å
• α: 62.2087 ± 0.0019°
• β: 73.887 ± 0.002°
• γ: 78.909 ± 0.002°
• Cell volume: 1127.99 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No