Crystallography Open Database

Information card for entry 7133526

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Coordinates	7133526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O4
Calculated formula	C13 H14 O4
Title of publication	HFIP promoted carbo-lactonisation as a new route to functionalised lactones.
Authors of publication	Aynetdinova, Daniya; Jaschinski, Megan; Jenkins, Timothy C.; Donohoe, Timothy J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	73
Pages of publication	9997 - 10000
a	5.7618 ± 0.0001 Å
b	7.2943 ± 0.0002 Å
c	27.0456 ± 0.0007 Å
α	90°
β	93.91 ± 0.002°
γ	90°
Cell volume	1134.03 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for all reflections	0.086
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.9708
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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