Information card for entry 7159862

Structure parameters

• Formula: C38 H52 N2 O6
• Calculated formula: C38 H52 N2 O6
• SMILES: C1C[C@H](OC(=O)CCC(=O)Nc2cc3ccc(cc3oc2=O)N(CC)CC)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1(C)[C@H](CC[C@@H]31)C(=O)C
• 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: 11.55 ± 0.004 Å
• b: 19.972 ± 0.01 Å
• c: 14.943 ± 0.007 Å
• α: 90°
• β: 95.194 ± 0.011°
• γ: 90°
• Cell volume: 3433 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No