Crystallography Open Database

Information card for entry 7134334

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Coordinates	7134334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O3 S
Calculated formula	C16 H18 O3 S
Title of publication	Direct organocatalytic esterification of carboxylic acids and alcohols by redox neutral sulfur(iv) catalysis via intramolecularly interrupted Pummerrer intermediates
Authors of publication	Biswas, Ashish; Pradhan, Priyanka; Wakpanjar, Sumit Ashok; Kancharla, Pavan K.
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	31
Pages of publication	5746 - 5749
a	23.9875 ± 0.0019 Å
b	6.6512 ± 0.0005 Å
c	9.5172 ± 0.0007 Å
α	90°
β	99.885 ± 0.002°
γ	90°
Cell volume	1495.9 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
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	0.042
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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