Crystallography Open Database

Information card for entry 2312777

Preview

Coordinates	2312777.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 8-methoxy-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate
Formula	C13 H12 O5
Calculated formula	C13 H12 O5
Title of publication	Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.
Authors of publication	Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	3
Pages of publication	170 - 180
a	6.8708 ± 0.0003 Å
b	10.6766 ± 0.0005 Å
c	15.7872 ± 0.0008 Å
α	90°
β	100.253 ± 0.002°
γ	90°
Cell volume	1139.6 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297905 (current)	2025-02-27	cif/ Adding structures of 2312774, 2312775, 2312776, 2312777, 2312778, 2312779 via cif-deposit CGI script.	2312777.cif