Information card for entry 2204671

Structure parameters

• Chemical name: Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)- 4-methylhex-4-enoate
• Formula: C23 H31 N O7
• Calculated formula: C23 H31 N O7
• SMILES: C(\C=C(C)\CCC(=O)OCCN1CCOCC1)c1c(OC)c(C)c2c(c1O)C(=O)OC2
• Title of publication: Mycophenolate mofetil
• Authors of publication: Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Gaonkar, Santhosh L.; Narasegowda, Rajenahally S.; Nagaraja, Padmarajaiah; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2223 - o2224
• a: 20.784 ± 0.002 Å
• b: 9.321 ± 0.0006 Å
• c: 11.9373 ± 0.0011 Å
• α: 90°
• β: 106.719 ± 0.007°
• γ: 90°
• Cell volume: 2214.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes