Information card for entry 7154372

Structure parameters

• Formula: C20 H18 Cl2 O2
• Calculated formula: C20 H18 Cl2 O2
• SMILES: c1(c(cc(cc1)Cl)Cl)[C@@H]1C[C@]23[C@@](CO1)(CCO3)Cc1ccccc21.c1(c(cc(cc1)Cl)Cl)[C@H]1C[C@@]23[C@](CO1)(CCO3)Cc1ccccc21
• Title of publication: A novel domino cyclization for the stereoselective synthesis of indeno[2,1-c]pyran and cyclopenta[c]pyran derivatives.
• Authors of publication: Subba Reddy, B. V.; Prudhvi Raju, N.; Someswarao, B.; Mohan Reddy, B. Jagan; Sridhar, B.; Marumudi, Kanakaraju; Kunwar, A. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4733 - 4736
• a: 11.7351 ± 0.0014 Å
• b: 10.1832 ± 0.0012 Å
• c: 14.5872 ± 0.0018 Å
• α: 90°
• β: 99.078 ± 0.002°
• γ: 90°
• Cell volume: 1721.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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 all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No