Information card for entry 7061620

Structure parameters

• Formula: C28 H24 Cl N O4 S
• Calculated formula: C28 H24 Cl N O4 S
• SMILES: S(=O)(=O)(N1c2c(c(c3c(c2OC(=O)C)ccc(Cl)c3)Cc2ccccc2)CC1)c1ccc(cc1)C
• Title of publication: Rhodium(i)-catalysed cycloisomerisation/6π electrocyclisation of 5-(ethynylamino)pent-2-yn-1-yl esters to 2,3-dihydrobenzo[f]indoles
• Authors of publication: Merrett, James Theodore; Chen, Xiaoyu; Kyne, Sara Helen; Harode, Mandeep; Chan, Philip Wai Hong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 13519 - 13523
• a: 9.8638 ± 0.0004 Å
• b: 10.1729 ± 0.0003 Å
• c: 13.2234 ± 0.0005 Å
• α: 98.27 ± 0.003°
• β: 94.546 ± 0.003°
• γ: 114.109 ± 0.003°
• Cell volume: 1184.47 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No