Information card for entry 1570105

Structure parameters

• Formula: C30 H25 N3 O2
• Calculated formula: C30 H25 N3 O2
• SMILES: O=C(OC)c1cc(n(n2c3ccccc3cc2c2c3cc(ccc3[nH]c2)C)c1C)c1ccccc1
• Title of publication: Organocatalytic atroposelective synthesis of axially chiral <i>N</i>,<i>N</i>'-pyrrolylindoles <i>via de novo</i> indole formation.
• Authors of publication: Wang, Cong-Shuai; Xiong, Qi; Xu, Hui; Yang, Hao-Ran; Dang, Yanfeng; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12091 - 12097
• a: 7.3836 ± 0.0002 Å
• b: 17.6933 ± 0.0006 Å
• c: 18.4913 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2415.71 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No