Information card for entry 4035062

Structure parameters

• Formula: C26 H23 N O2
• Calculated formula: C26 H23 N O2
• SMILES: O=c1[nH]c(c(c2c1c1C(C)(C)COc1cc2C)c1ccccc1)c1ccccc1
• Title of publication: Sulfoximine-Assisted One-Pot Unsymmetrical Multiple Annulation of Arenes: A Combined Experimental and Computational Study.
• Authors of publication: Ghosh, Koushik; Shankar, Majji; Rit, Raja K.; Dubey, Gurudutt; Bharatam, Prasad V.; Sahoo, Akhila K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9667 - 9681
• a: 12.6257 ± 0.0012 Å
• b: 15.9625 ± 0.0015 Å
• c: 20.596 ± 0.0019 Å
• α: 90°
• β: 97.372 ± 0.002°
• γ: 90°
• Cell volume: 4116.6 ± 0.7 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No