Information card for entry 2100845

Structure parameters

• Chemical name: 1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene (compound 2)
• Formula: C17 H23 N O2
• Calculated formula: C17 H23 N O2
• SMILES: N1([C@@]23c4c(cccc4)[C@]2(O)CCCCC3)CCOCC1.N1([C@]23c4c(cccc4)[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: 6.74 ± 0.005 Å
• b: 12.26 ± 0.03 Å
• c: 18.524 ± 0.006 Å
• α: 90°
• β: 90.01 ± 0.04°
• γ: 90°
• Cell volume: 1531 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0435
• Goodness-of-fit parameter for significantly intense reflections: 0.7921
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: XrayMoKalphamean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No