Crystallography Open Database

Information card for entry 7131627

Preview

Coordinates	7131627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	O=C(O)C(c1cc(cc(c2ccccc2C(=O)O)c1)OC)(C)C
Title of publication	Functionalization of arylacetic acids <i>via</i> directing-group-assisted remote <i>meta</i>-C-H activation.
Authors of publication	Srinivas, Dasari; Mounika, Kurella; Satyanarayana, Gedu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	46
Pages of publication	7084 - 7087
a	8.8205 ± 0.0004 Å
b	18.733 ± 0.0011 Å
c	19.9045 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3288.9 ± 0.3 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0824
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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