Information card for entry 7159865

Structure parameters

• Formula: C38 H50 N2 O6
• Calculated formula: C38 H50 N2 O6
• SMILES: o1c2cc(N(CC)CC)ccc2cc(NC(=O)CCC(=O)O[C@@H]2CC3=CC[C@H]4[C@H]5[C@@]([C@@H](C(=O)C)CC5)(CC[C@@H]4[C@]3(CC2)C)C)c1=O
• Title of publication: Exploring the self-assembly dynamics of novel steroid-coumarin conjugates: a comprehensive spectroscopic and solid-state investigation.
• Authors of publication: Ramírez-Lozano, Claudia M; Ochoa, Ma Eugenia; Labra-Vázquez, Pablo; Jiménez-Sánchez, Arturo; Farfán, Norberto; Santillan, Rosa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 16
• Pages of publication: 3314 - 3327
• a: 13.6252 ± 0.0016 Å
• b: 18.037 ± 0.002 Å
• c: 27.681 ± 0.004 Å
• α: 90°
• β: 98.174 ± 0.003°
• γ: 90°
• Cell volume: 6733.7 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1899
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No