Information card for entry 4516965

Structure parameters

• Formula: C58 H68 Cl4 N5 O8
• Calculated formula: C58 H63 Cl4 N5 O8
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)Cc1ccccc1)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)(C)C.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1
• Title of publication: Pentapeptide Nanoreactor as a Platform for Halogenations, Diels-Alder Reaction, and Morita-Baylis-Hillman Reaction.
• Authors of publication: Debnath, Mintu; Sasmal, Supriya; Podder, Debasish; Haldar, Debasish
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 13872 - 13878
• a: 10.2684 ± 0.0002 Å
• b: 24.0869 ± 0.0006 Å
• c: 11.3063 ± 0.0003 Å
• α: 90°
• β: 90.394 ± 0.002°
• γ: 90°
• Cell volume: 2796.37 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No