Information card for entry 2004250

Structure parameters

• Chemical name: Dimethyl 4b,8b,8c,8d-tetrahydrodibenzo[a,f] cyclopropa[cd]pentalene-8b-carboxylate-8c- thiolocarboxylate
• Formula: C20 H16 O3 S
• Calculated formula: C20 H16 O3 S
• SMILES: S(C(=O)[C@@]12[C@@H]3c4ccccc4[C@]2([C@H]1c1ccccc31)C(=O)OC)C.S(C(=O)[C@]12[C@H]3c4ccccc4[C@@]2([C@@H]1c1ccccc31)C(=O)OC)C
• Title of publication: Dimethyl 4b,8b,8c,8d-Tetrahydrodibenzo[<i>a</i>,<i>f</i>]cyclopropa[<i>cd</i>]pentalene-8b-carboxylate-8c-thionocarboxylate and the Corresponding 8c-Thiolocarboxylate
• Authors of publication: Jones, R.; Rattray, A. G. M.; Scheffer, J. R.; Trotter, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2691 - 2694
• a: 7.911 ± 0.001 Å
• b: 14.457 ± 0.001 Å
• c: 14.813 ± 0.001 Å
• α: 90°
• β: 90.9 ± 0.01°
• γ: 90°
• Cell volume: 1693.9 ± 0.3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 2.8
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No