Crystallography Open Database

Information card for entry 4038529

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Structure parameters

Chemical name	2-Hydroxy-5-methyl-3-oxo-N-(prop-2-yn-1-yl)-2,3-dihydrobenzofuran-2-carboxamide
Formula	C13 H13 N O5
Calculated formula	C13 H13 N O5
SMILES	O1c2c(cc(cc2)C)C(=O)C1(O)C(=O)NCC#C.O
Title of publication	Visible Light-Induced and Singlet Oxygen-Mediated Photochemical Conversion of 4-Hydroxy-alpha-benzopyrones to 2-Hydroxy-3-oxo-2,3-dihydrobenzofuran-2-carboxamides/carboxylates Using Rose Bengal as a Photosensitizer.
Authors of publication	Brahmachari, Goutam; Karmakar, Indrajit
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.7637 ± 0.0007 Å
b	14.5153 ± 0.0008 Å
c	7.3338 ± 0.0004 Å
α	90°
β	101.923 ± 0.005°
γ	90°
Cell volume	1225.26 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0662
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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