Crystallography Open Database

Information card for entry 7125358

Preview

Coordinates	7125358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O4
Calculated formula	C13 H14 O4
Title of publication	Thiourea participation in [3+2] cycloaddition with donor-acceptor cyclopropanes: a domino process to 2-amino-dihydrothiophenes.
Authors of publication	Xie, Ming-Sheng; Zhao, Guo-Feng; Qin, Tao; Suo, Yong-Bo; Qu, Gui-Rong; Guo, Hai-Ming
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	11
Pages of publication	1580 - 1583
a	7.9156 ± 0.0001 Å
b	9.8147 ± 0.0002 Å
c	15.3289 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1190.89 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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