Crystallography Open Database

Information card for entry 7059468

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Structure parameters

Formula	C15 H15 N O4
Calculated formula	C15 H15 N O4
SMILES	O=C(OCC)/C=C/1NC(=O)C=C1c1cc(ccc1)OC
Title of publication	Blaise reaction: synthesis, skeletal diversification of C(4) substituted 5-ylidenepyrrol-(5H)-ones and the role of the strategically located ester on the reactivity of the nitriles
Authors of publication	Surya Prakash Rao, H.; Padder, Ashiq Hussain
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	21
Pages of publication	9010 - 9017
a	16.6907 ± 0.0012 Å
b	4.2138 ± 0.0003 Å
c	19.6741 ± 0.0012 Å
α	90°
β	103.083 ± 0.007°
γ	90°
Cell volume	1347.79 ± 0.16 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
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	0.0456
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.0538
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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