Information card for entry 1508664

Structure parameters

• Formula: C25 H29 Br N2 O5
• Calculated formula: C25 H29 Br N2 O5
• SMILES: BrC(=C\1C(=C)CN2C(C1)c1n(c3c(c1CC2)ccc(OC)c3)C(=O)OC(C)(C)C)\C(=O)OC
• Title of publication: A torquoselective 6π electrocyclization approach to reserpine alkaloids.
• Authors of publication: Barcan, Gregg A.; Patel, Ashay; Houk, K. N.; Kwon, Ohyun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5388 - 5391
• a: 15.842 ± 0.005 Å
• b: 6.005 ± 0.0019 Å
• c: 24.945 ± 0.008 Å
• α: 90°
• β: 96.813 ± 0.004°
• γ: 90°
• Cell volume: 2356.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No