Information card for entry 2001782

Structure parameters

• Formula: C25 H43 N O3
• Calculated formula: C25 H43 N O3
• SMILES: CCO[C@H]1C[C@@]2(C)[C@H](C[C@@H]1O)CC[C@@H]1[C@@H]2[C@@H](C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)N(C)C
• Title of publication: Polymorphism in dethoxyprone, a steroidal anaesthetic. I. Structure of 11α-dimethylamino-2β-ethoxy-3α-hydroxy-5α-pregnan-20-one (dethoxyprone form I)
• Authors of publication: Palmer, R. A.; Palmer, H. T.; Lisgarten, J. N.; Lancaster, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 721 - 723
• a: 8.654 ± 0.002 Å
• b: 6.428 ± 0.001 Å
• c: 21.032 ± 0.003 Å
• α: 90°
• β: 95.7 ± 0.2°
• γ: 90°
• Cell volume: 1164.2 ± 0.5 ų
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No