Information card for entry 4034120

Structure parameters

• Formula: C29 H23 N O3 S
• Calculated formula: C29 H23 N O3 S
• SMILES: S(=O)(=O)(NC1c2ccccc2C(=O)C1=C(c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Brønsted-Acid-Catalyzed Synthesis of 3-Alkoxy and 3-Sulfamido Indanones via a Tandem Cyclization.
• Authors of publication: Zhou, Ni-Ni; Ning, Si-Si; Tong, Xiao-Juan; Luo, Ting-Ting; Yang, Jin; Li, Lin-Qiang; Fan, Ming-Jin; Yang, De-Suo; Zhu, Hai-Tao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8497 - 8508
• a: 12.582 ± 0.0008 Å
• b: 13.6273 ± 0.0006 Å
• c: 15.1251 ± 0.001 Å
• α: 90°
• β: 110.973 ± 0.007°
• γ: 90°
• Cell volume: 2421.5 ± 0.3 ų
• Cell temperature: 299.42 ± 0.1 K
• Ambient diffraction temperature: 299.42 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1159
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No