Crystallography Open Database

Information card for entry 7156112

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Structure parameters

Formula	C17 H12 O2 S
Calculated formula	C17 H12 O2 S
SMILES	S(c1c2c(ccc1)C(=O)C=CC2=O)Cc1ccccc1
Title of publication	Direct sequential C-H iodination/organoyl-thiolation for the benzenoid A-ring modification of quinonoid deactivated systems: a new protocol for potent trypanocidal quinones.
Authors of publication	Jardim, Guilherme A. M.; Oliveira, Willian X. C.; de Freitas, Rossimiriam P.; Menna-Barreto, Rubem F S; Silva, Thaissa L.; Goulart, Marilia O. F.; da Silva Júnior, Eufrânio N
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	10
Pages of publication	1686 - 1691
a	7.2227 ± 0.0006 Å
b	8.4064 ± 0.0007 Å
c	12.3348 ± 0.0009 Å
α	75.046 ± 0.007°
β	76.516 ± 0.007°
γ	66.783 ± 0.008°
Cell volume	657.64 ± 0.1 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 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	0.0562
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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