Information card for entry 2235901

Structure parameters

• Chemical name: 4-Hydroxymethyl-10-methoxy-17,22- dioxapentacyclo[21.2.2.2^13,16^.1^3,7^.0^11,30^]triaconta- 1(25),3,5,7(30),8,10,13,15,23,26,28-undecaene-2,12-dione acetone monosolvate
• Formula: C33 H32 O7
• Calculated formula: C33 H32 O7
• SMILES: O=C1c2c(OC)ccc3ccc(OC)c(c23)C(=O)c2ccc(OCCCCOc3ccc1cc3)cc2.O=C(C)C
• Title of publication: 4-Hydroxymethyl-10-methoxy-17,22-dioxapentacyclo[21.2.2.2^13,16^.1^3,7^.0^11,30^]triaconta-1(25),3,5,7(30),8,10,13,15,23,26,28-undecaene-2,12-dione acetone monosolvate
• Authors of publication: Hijikata, Daichi; Sasagawa, Kosuke; Yoshiwaka, Sayaka; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2598 - o2599
• a: 15.4948 ± 0.0003 Å
• b: 16.1272 ± 0.0003 Å
• c: 22.443 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5608.23 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes