Information card for entry 2004249

Structure parameters

• Chemical name: Dimethyl 4b,8b,8c,8d-tetrahydrodibenzo[a,f] cyclopropa[cd]pentalene-8b-carboxylate-8c- thionocarboxylate
• Formula: C20 H16 O3 S
• Calculated formula: C20 H16 O3 S
• SMILES: S=C(OC)[C@@]12[C@@H]3c4ccccc4[C@]2([C@H]1c1ccccc31)C(=O)OC.S=C(OC)[C@]12[C@H]3c4ccccc4[C@@]2([C@@H]1c1ccccc31)C(=O)OC
• 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: 12.452 ± 0.002 Å
• b: 16.182 ± 0.002 Å
• c: 8.118 ± 0.002 Å
• α: 90°
• β: 90.68 ± 0.02°
• γ: 90°
• Cell volume: 1635.6 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for significantly intense reflections: 3
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No