Information card for entry 7120375

Structure parameters

• Formula: C12 H10 N2 O2
• Calculated formula: C12 H10 N2 O2
• SMILES: O=C(OC)c1[nH]c2[nH]c3ccccc3c2c1
• Title of publication: Direct intramolecular amination of tryptophan esters to prepare pyrrolo[2,3-b]indoles
• Authors of publication: Yang, Zhao-Ying; Tian, Tian; Du, Ya-Fei; Li, Shi-Yi; Chu, Cen-Cen; Chen, Lu-Ying; Li, Dan; Liu, Jia-Yi; Wang, Bin
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.1639 ± 0.0018 Å
• b: 7.449 ± 0.003 Å
• c: 21.411 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 983.1 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No