Information card for entry 1504543

Structure parameters

• Formula: C32 H33 N3 O3
• Calculated formula: C32 H33 N3 O3
• SMILES: [nH]1c(c(cc1C(=O)OCc1ccccc1)N(C(=O)N[C@H](C)c1ccccc1)Cc1ccccc1)C=C(C)C
• Title of publication: 2-vinylpyrroles and pyrrolo[3,2-d]pyrimidines from direct addition of aldehydes to 4-amino-pyrrole-2-carboxylate derivatives.
• Authors of publication: Fridkin, Gil; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 849 - 852
• a: 8.1224 ± 0.0002 Å
• b: 11.7357 ± 0.0003 Å
• c: 14.3728 ± 0.0003 Å
• α: 90°
• β: 99.554 ± 0.001°
• γ: 90°
• Cell volume: 1351.04 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No