Information card for entry 4035396

Structure parameters

• Formula: C42 H34 N2 O5
• Calculated formula: C42 H34 N2 O5
• SMILES: O(Cc1ccccc1)C(=O)C(C1(C(=O)N(C/C=C/c2ccccc2)c2ccccc12)c1c2ccccc2[nH]c1)C(=O)OCc1ccccc1
• Title of publication: Lewis Acid-Catalyzed Malonate Addition onto 3-Hydroxy-2-oxindoles: Mechanistic Consideration and Synthetic Approaches to the Pyrroloindoline Alkaloids.
• Authors of publication: Naresh Babu, K.; Kariyandi, Nikhil Raj; Saheeda M K, Saina; Kinthada, Lakshmana K.; Bisai, Alakesh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12664 - 12682
• a: 9.4739 ± 0.0004 Å
• b: 12.3578 ± 0.0006 Å
• c: 15.9762 ± 0.0008 Å
• α: 69.31 ± 0.002°
• β: 78.961 ± 0.002°
• γ: 71.61 ± 0.002°
• Cell volume: 1653.69 ± 0.14 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.2196
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No