Information card for entry 4034121

Structure parameters

• Formula: C29 H22 O2
• Calculated formula: C29 H22 O2
• SMILES: O=C1c2ccccc2C(OCc2ccccc2)C1=C(c1ccccc1)c1ccccc1
• 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: 11.2893 ± 0.0008 Å
• b: 9.7656 ± 0.0007 Å
• c: 20.2278 ± 0.0018 Å
• α: 90°
• β: 104.025 ± 0.009°
• γ: 90°
• Cell volume: 2163.6 ± 0.3 ų
• Cell temperature: 291.4 ± 0.1 K
• Ambient diffraction temperature: 291.4 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.1094
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No