Information card for entry 4030960

Structure parameters

• Chemical name: 6-Bromo-5-methoxy-13a-methyl-8H-dibenzo[b,h]xanthene-8,13(13aH)-dione
• Formula: C23 H15 Br O4
• Calculated formula: C23 H15 Br O4
• SMILES: Brc1c(c2ccccc2c2c1C=C1C(O2)(C(=O)c2ccccc2C1=O)C)OC
• Title of publication: Synthesis, Photochemical Properties, and Cytotoxicities of 2H-Naphtho[1,2-b]pyran and Its Photodimers.
• Authors of publication: Ota, Motohiro; Sasamori, Takahiro; Tokitoh, Norihiro; Onodera, Takefumi; Mizushina, Yoshiyuki; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5687 - 5695
• a: 8.3918 ± 0.0002 Å
• b: 9.3294 ± 0.0003 Å
• c: 12.1587 ± 0.0003 Å
• α: 70.646 ± 0.002°
• β: 82.2385 ± 0.0012°
• γ: 72.7588 ± 0.0012°
• Cell volume: 857.04 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No