Information card for entry 1513936

Structure parameters

• Formula: C29 H24 Br N O3 S
• Calculated formula: C29 H24 Br N O3 S
• SMILES: C=CCC1=C(O/C(=N\S(=O)(=O)c2ccc(cc2)C)C/1=C\C=C(\c1ccccc1)Br)c1ccccc1
• Title of publication: Pd-Catalyzed Branching Cyclizations of Enediyne-Imides toward Furo[2,3-b]pyridines.
• Authors of publication: Li, Zexiang; Ling, Fei; Cheng, Dong; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1822 - 1825
• a: 13.4073 ± 0.0006 Å
• b: 13.4502 ± 0.0005 Å
• c: 15.0436 ± 0.0006 Å
• α: 77.579 ± 0.003°
• β: 89.394 ± 0.003°
• γ: 74.486 ± 0.004°
• Cell volume: 2549.62 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No