Information card for entry 2000403

Structure parameters

• Formula: C32 H50 O5
• Calculated formula: C32 H50 O5
• SMILES: COC(=O)[C@H]1[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)OC)(C)C
• Title of publication: Structure of dimethyl ceanothate
• Authors of publication: Sekar, K.; Parthasarathy, S.; Kundu, A. B.; Barik, B. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 2251 - 2253
• a: 9.795 ± 0.002 Å
• b: 16.452 ± 0.002 Å
• c: 18.835 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3035.2 ± 0.8 ų
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No