Information card for entry 4029554

Structure parameters

• Formula: C32.16667 H38.33333 Cl0.33333 N4 O10
• Calculated formula: C31.1667 H36 Cl0.333333 N4 O10
• SMILES: N1C(=O)C(=C(OC)C\1=C\c1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(/C=C\2NC(=O)C(=C2OC)OC)c(C)c1CCC(=O)O)OC.ClCCl
• Title of publication: Toward an amphiphilic bilirubin: the crystal structure of a bilirubin e-isomer.
• Authors of publication: Dey, Sanjeev K.; Lightner, David A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2704 - 2714
• a: 33.874 ± 0.0015 Å
• b: 15.4808 ± 0.0007 Å
• c: 38.1685 ± 0.0017 Å
• α: 90°
• β: 94.394 ± 0.001°
• γ: 90°
• Cell volume: 19956.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.3061
• Weighted residual factors for all reflections included in the refinement: 0.3358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No