Information card for entry 7158273

Structure parameters

• Chemical name: (E)-2-(1-(4-Bromophenyl)-3-methoxy-3-oxoprop-1-en-2-yl)-1H-indole-3-carboxylic acid
• Formula: C22 H20 Br N O5
• Calculated formula: C22 H20 Br N O5
• SMILES: Brc1ccc(/C=C(c2[nH]c3ccccc3c2C(=O)O)/C(=O)OC)cc1.O=C(C)C
• Title of publication: Total syntheses and antiproliferative activities of prenostodione and its analogues.
• Authors of publication: Ramos-Orea, Aldahir; Ramírez-Apan, Teresa; Chávez-Santos, Rosa María; Aguayo-Ortiz, Rodrigo; Espitia, Clara; Silva Miranda, Mayra; Torres-Ochoa, Rubén O; Martínez, Roberto
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 38
• Pages of publication: 8272 - 8280
• a: 7.7741 ± 0.0004 Å
• b: 11.2133 ± 0.0006 Å
• c: 13.2379 ± 0.0007 Å
• α: 71.466 ± 0.001°
• β: 74.538 ± 0.001°
• γ: 81.457 ± 0.001°
• Cell volume: 1051.97 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No