Information card for entry 4514416

Structure parameters

• Formula: C22 H25 N3 O4
• Calculated formula: C22 H25 N3 O4
• SMILES: c1(cc2c(c(ccc2)C(=O)OCCCC)n1c1ncccn1)C(=O)OCCCC
• 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: 8.7858 ± 0.0016 Å
• b: 9.9521 ± 0.0018 Å
• c: 13.706 ± 0.004 Å
• α: 100.933 ± 0.004°
• β: 94.003 ± 0.004°
• γ: 112.813 ± 0.003°
• Cell volume: 1070.9 ± 0.4 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.092
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No