Crystallography Open Database

Information card for entry 4037449

Preview

Coordinates	4037449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O6
Calculated formula	C20 H21 N O6
SMILES	O(C(=O)/C(=C\c1c2c(n(c1)C)cccc2)C(=O)/C=C(O)/C(=O)OCC)CC
Title of publication	Synthesis of Diketohexenoic Acid Derivatives by Alkenylation of Indoles and Pyrroles with 4-Pyrones.
Authors of publication	Obydennov, Dmitrii L.; Pan'kina, Ekaterina O.; Sosnovskikh, Vyacheslav Y.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	24
Pages of publication	12532 - 12539
a	9.279 ± 0.0006 Å
b	9.4625 ± 0.0005 Å
c	12.2999 ± 0.0008 Å
α	77.479 ± 0.005°
β	82.454 ± 0.005°
γ	62.81 ± 0.006°
Cell volume	937.13 ± 0.11 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.102444
Residual factor for significantly intense reflections	0.06013
Weighted residual factors for all reflections included in the refinement	0.189314
Goodness-of-fit parameter for all reflections included in the refinement	1.00216
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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