Information card for entry 4035653

Structure parameters

• Formula: C28 H39 Cl N2 O5
• Calculated formula: C28 H39 Cl 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)CCCCCl
• 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: 9.4899 ± 0.0005 Å
• b: 10.4443 ± 0.0005 Å
• c: 14.7373 ± 0.0007 Å
• α: 98.0511 ± 0.0012°
• β: 102.964 ± 0.0014°
• γ: 93.8281 ± 0.0014°
• Cell volume: 1402.12 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No