Information card for entry 2206255

Structure parameters

• Chemical name: (5R,6R,7R,9R,13R,14S)-21-Cyclopropylmethyl-6,14-endo-ethano- 2',3',4',5',7,8-hexahydro-4',4',5',5'-tetramethylfurano- [2',3'6,7]normorphide hydrochloride methanol solvate
• Formula: C29 H42 Cl N O4
• Calculated formula: C29 H42 Cl N O4
• SMILES: Oc1ccc2C[C@@H]3[C@@]45C[C@H]6[C@@](OC(C6(C)C)(C)C)([C@@H]6Oc1c2[C@]46CC[NH+]3CC1CC1)CC5.OC.[Cl-]
• Title of publication: (5<i>R</i>,6<i>R</i>,7<i>R</i>,9<i>R</i>,13<i>R</i>,14<i>S</i>)-21-Cyclopropylmethyl-6,14-<i>endo</i>-ethano-2',3',4',5',7,8-hexahydro-4',4',5',5'-tetramethylfurano[2',3'6,7]normorphide hydrochloride methanol solvate
• Authors of publication: Čejka, Jan; Kratochvíl, Bohumil; Chudík, Miloslav; Jegorov, Alexandr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2274 - o2276
• a: 11.5861 ± 0.0005 Å
• b: 13.7665 ± 0.0007 Å
• c: 16.8391 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2685.8 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0818
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes