Information card for entry 2311488

Structure parameters

• Chemical name: (3<i>RS</i>,3a<i>SR</i>,8<i>RS</i>,8a<i>RS</i>)-Methyl 5,6-dimethoxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetrahydro-3,8-(epiminomethano)cyclopenta[<i>a</i>]indene-2-carboxylate
• Formula: C25 H27 N O4
• Calculated formula: C25 H27 N O4
• SMILES: O=C(OC)C1=C([C@@H]2[C@@]3([C@H]1N(C[C@H]2c1c3cc(OC)c(OC)c1)C)C)c1ccccc1.O=C(OC)C1=C([C@H]2[C@]3([C@@H]1N(C[C@@H]2c1c3cc(OC)c(OC)c1)C)C)c1ccccc1
• Title of publication: Unusual thermolysis of aza-cyclic allene under microwave conditions: crystal structure of (3<i>RS</i>,3a<i>SR</i>,8<i>RS</i>,8a<i>RS</i>)-methyl 5,6-dimeth-oxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetra-hydro-3,8-(epimino-methano)-cyclo-penta-[<i>a</i>]indene-2-carboxyl-ate from synchrotron X-ray diffraction.
• Authors of publication: Anh, Le Tuan; Titov, Alexander A.; Kobzev, Maxim S.; Voskressensky, Leonid G.; Varlamov, Alexey V.; Dorovatovskii, Pavel V.; Khrustalev, Victor N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1770 - 1773
• a: 26.404 ± 0.005 Å
• b: 7.9303 ± 0.0016 Å
• c: 30.72 ± 0.006 Å
• α: 90°
• β: 95.09 ± 0.03°
• γ: 90°
• Cell volume: 6407 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No