Crystallography Open Database

Information card for entry 7158826

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Coordinates	7158826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H6 F3 N O6 S
Calculated formula	C15 H6 F3 N O6 S
SMILES	S(=O)(=O)(Oc1cc2oc(=O)c3c(c2cc1)c(C#N)ccc3O)C(F)(F)F
Title of publication	Synthesis of 7-hydroxydibenzopyran-6-ones via benzannulation of coumarins
Authors of publication	Surya Prakash Rao, H.; Prabakaran, M.; Muthanna, Nandurka
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	6.6654 ± 0.0004 Å
b	9.624 ± 0.0005 Å
c	12.5534 ± 0.0007 Å
α	102.129 ± 0.004°
β	104.972 ± 0.005°
γ	94.329 ± 0.005°
Cell volume	753.36 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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