Information card for entry 2100848

Structure parameters

• Chemical name: 3-diethylamino-1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca- -2,4,6-triene (compound 5)
• Formula: C21 H32 N2 O2
• Calculated formula: C21 H32 N2 O2
• SMILES: N1([C@@]23c4c(c(ccc4)N(CC)CC)[C@]2(O)CCCCC3)CCOCC1.N1([C@]23c4c(c(ccc4)N(CC)CC)[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: 10.017 ± 0.001 Å
• b: 10.823 ± 0.002 Å
• c: 18.143 ± 0.003 Å
• α: 90°
• β: 100.81 ± 0.02°
• γ: 90°
• Cell volume: 1932.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0467
• Goodness-of-fit parameter for significantly intense reflections: 0.9179
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: XrayCuKalphamean
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No