Information card for entry 4035652

Structure parameters

• Common name: NO180
• Formula: C28 H40 N2 O5
• Calculated formula: C28 H40 N2 O5
• SMILES: C(=O)(OC(C)(C)C)c1[nH]c(c(c1CCC(=O)OCC=C)C)/C(=C\1NC(=O)C(=C1C)CC)CCCC
• Title of publication: Synthesis of Sterically Fixed Phytochrome Chromophore Derivatives Bearing a 15 E- Fixed or 15 E- Anti- Fixed CD-Ring Component.
• Authors of publication: Soeta, Takahiro; Ohashi, Nobuhiko; Kobayashi, Toshiharu; Sakata, Yoko; Suga, Takuya; Ukaji, Yutaka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10743 - 10748
• a: 9.1101 ± 0.0003 Å
• b: 12.099 ± 0.0004 Å
• c: 13.0759 ± 0.0004 Å
• α: 95.5755 ± 0.0006°
• β: 100.893 ± 0.0006°
• γ: 95.2109 ± 0.0007°
• Cell volume: 1399.78 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No