Information card for entry 4514417

Structure parameters

• Formula: C18 H15 N3 O2
• Calculated formula: C18 H15 N3 O2
• SMILES: c1(C(=O)OC2CC=CC2)cc2c(cccc2)n1c1ncccn1
• Title of publication: RhCl3·3H2O-Catalyzed Regioselective C(sp2)‒H Alkoxycarbonylation: Efficient Synthesis of Indole- and Pyrrole-2-carboxylic Acid Esters
• Authors of publication: Zhao, Kang; Du, Rongrong; Wang, Bingyang; Liu, Jianhua; Xia, Chungu; Yang, Lei
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5545
• a: 15.251 ± 0.002 Å
• b: 10.6393 ± 0.0016 Å
• c: 19.017 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3085.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No