Information card for entry 2100847

Structure parameters

• Chemical name: 1-hydroxy-3-(2'-methyl-1',3'-dioxolan)-8-morpholino-tricyclo [6.5.0.02,7]trideca-2,4,6-triene (compound 4)
• Formula: C21 H29 N O4
• Calculated formula: C21 H29 N O4
• SMILES: N1([C@@]23c4c(c(ccc4)C4(OCCO4)C)[C@]2(O)CCCCC3)CCOCC1.N1([C@]23c4c(c(ccc4)C4(OCCO4)C)[C@@]2(O)CCCCC3)CCOCC1
• Title of publication: Synthesis and structure of new bronchospasmolytic agents. II
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 687 - 695
• a: 30.77 ± 0.02 Å
• b: 6.881 ± 0.001 Å
• c: 17.867 ± 0.01 Å
• α: 90°
• β: 99.1 ± 0.08°
• γ: 90°
• Cell volume: 3735 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0457
• Goodness-of-fit parameter for significantly intense reflections: 2.4859
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: XrayMoKalphamean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No