Information card for entry 4115538

Structure parameters

• Formula: C29 H47 N O5
• Calculated formula: C28 H46 N O5
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCCC(=O)O)C)C.N#CC=C
• Title of publication: Controlled Expansion of a Molecular Cavity in a Steroid Host Compound
• Authors of publication: Kazuki Sada; Michihiro Sugahara; Kazuaki Kato; Mikiji Miyata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 4386 - 4392
• a: 17.772 ± 0.003 Å
• b: 19.183 ± 0.003 Å
• c: 8.406 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2865.8 ± 0.7 ų
• Cell temperature: 288.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.2602
• Goodness-of-fit parameter for all reflections included in the refinement: 2.199
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No