Crystallography Open Database

Information card for entry 4035395

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Structure parameters

Formula	C18 H19 N O3
Calculated formula	C18 H19 N O3
SMILES	O1C(=C(CC/C1=C\c1cc2ccn(c2cc1)C)C(=O)OC)C
Title of publication	Tandem Palladium-Catalyzed 6- exo- dig Oxocyclization Coupling of δ-Acetylenic β-Ketoesters with Aryl Bromides and Chlorides: Route to Substituted Dihydropyrans.
Authors of publication	Kołodziejczyk, Agata; Domański, Sylwester; Chaładaj, Wojciech
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	20
Pages of publication	12887 - 12896
a	9.8898 ± 0.0017 Å
b	11.4182 ± 0.0019 Å
c	15.179 ± 0.002 Å
α	99.218 ± 0.009°
β	98.769 ± 0.01°
γ	107.339 ± 0.01°
Cell volume	1578.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1279
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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