Information card for entry 7127577

Structure parameters

• Formula: C25 H27 Cl0 N3 O3
• Calculated formula: C25 H27 N3 O3
• SMILES: O=C(OC(C)(C)C)N1C(c2[nH]c3c(c2CC1)cccc3)c1c2cc(OC)ccc2[nH]c1
• Title of publication: Access to 1-indolyltetrahydro-β-carbolines via metal-free cross-dehydrogenative coupling: the total synthesis of eudistomin U, isoeudistomin U and 19-bromoisoeudistomin U.
• Authors of publication: Ranjani, Ganapathy; Nagarajan, Rajagopal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 757 - 760
• a: 8.2512 ± 0.0012 Å
• b: 10.4301 ± 0.0014 Å
• c: 15.81 ± 0.002 Å
• α: 80.059 ± 0.006°
• β: 79.541 ± 0.006°
• γ: 87.359 ± 0.006°
• Cell volume: 1317.8 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2127
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No