Information card for entry 4032581

Structure parameters

• Common name: rl022
• Formula: C26 H25 N3 O3
• Calculated formula: C26 H25 N3 O3
• SMILES: O(c1ccc(c2n(c(NC(=O)OCc3ccccc3)nc2Cc2ccccc2)C)cc1)C
• Title of publication: Regioselective base-mediated cyclizations of mono-N-acylpropargylguanadines.
• Authors of publication: Salvant, Justin Michael; Edwards, Anne Victoria; Kurek, Daniel Zachary; Looper, Ryan E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.7534 ± 0.0005 Å
• b: 10.9377 ± 0.0005 Å
• c: 10.9416 ± 0.0005 Å
• α: 89.154 ± 0.003°
• β: 62.158 ± 0.002°
• γ: 85.36 ± 0.002°
• Cell volume: 1133.83 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0977
• 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