Information card for entry 7118180

Structure parameters

• Chemical name: 5'-(tert-butyl) 3'-methyl 5,8'-dichloro-1-tosylspiro[indoline-3,4'-pyrrolo[3',4':3,4]cyclopenta[1,2-b]indole]-3',5'(2'H)-dicarboxylate
• Formula: C34 H29 Cl2 N3 O6 S
• Calculated formula: C34 H29 Cl2 N3 O6 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccc(cc2C2(C1)c1c(c3cc(ccc3n1C(=O)OC(C)(C)C)Cl)c1c[nH]c(c21)C(=O)OC)Cl
• Title of publication: Total syntheses of (±)-spiroindimicins B and C enabled by a late-stage Schöllkopf‒Magnus‒Barton‒Zard (SMBZ) reaction
• Authors of publication: Blair, Lachlan M.; Sperry, Jonathan
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 800 - 802
• a: 9.468 ± 0.005 Å
• b: 12.672 ± 0.005 Å
• c: 14.441 ± 0.005 Å
• α: 73.289 ± 0.005°
• β: 72.517 ± 0.005°
• γ: 76.408 ± 0.005°
• Cell volume: 1561.7 ± 1.2 ų
• Cell temperature: 372 ± 2 K
• Ambient diffraction temperature: 372 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No