Information card for entry 4024762

Structure parameters

• Formula: C23 H21 Cl N2 O3 S
• Calculated formula: C23 H21 Cl N2 O3 S
• SMILES: c1ccccc1S(=O)(=O)N1c2c(cccc2)[C@@]23[C@@]41CC=C[C@@H]2N(C(=O)[C@@H]34)CCCCl
• Title of publication: Stereoselective Synthesis of (+)-Aspidofractinine
• Authors of publication: David Gagnon; Claude Spino
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6035 - 6041
• a: 8.718 ± 0.003 Å
• b: 8.606 ± 0.008 Å
• c: 14.015 ± 0.005 Å
• α: 90°
• β: 93.38 ± 0.03°
• γ: 90°
• Cell volume: 1049.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No