Information card for entry 4022486

Structure parameters

• Chemical name: 9-(2,6-Dimethoxy-phenyl)-1,8-dimethoxy-10-(2-trans-benzyloxy-cyclopentyl)- 9,10-dihydro-acridinium tetrafluoroborate salt
• Formula: C35 H36 B F4 N O5
• Calculated formula: C35 H36 B F4 N O5
• SMILES: O(c1cccc2[n+](c3c(c(c12)c1c(OC)cccc1OC)c(OC)ccc3)[C@@H]1[C@@H](OCc2ccccc2)CCC1)C.[B](F)(F)(F)[F-]
• Title of publication: Bent Structure and Dynamic Stereochemistry of Chiral Acridinium Cations
• Authors of publication: Benoît Laleu; Christelle Herse; Bo W. Laursen; Gérald Bernardinelli; Jérôme Lacour
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6304 - 6308
• a: 7.4281 ± 0.0004 Å
• b: 22.6402 ± 0.001 Å
• c: 9.3855 ± 0.0006 Å
• α: 90°
• β: 102.078 ± 0.008°
• γ: 90°
• Cell volume: 1543.45 ± 0.16 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.67
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No