Crystallography Open Database

Information card for entry 4025521

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Structure parameters

Formula	C25 H23 N O4
Calculated formula	C25 H23 N O4
SMILES	O(C(=O)/C(=C\C(=O)OC)C(N(C)C)(C#Cc1ccccc1)C#Cc1ccccc1)C
Title of publication	Copper-Catalyzed Coupling Reaction of C-OMe Bonds Adjacent to a Nitrogen Atom with Terminal Alkynes
Authors of publication	Bangben Yao; Yuhong Zhang; Yong Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	4554 - 4561
a	7.8193 ± 0.0004 Å
b	8.5267 ± 0.0005 Å
c	17.8337 ± 0.0011 Å
α	80.866 ± 0.0015°
β	87.4443 ± 0.0018°
γ	71.5581 ± 0.0014°
Cell volume	1113.64 ± 0.11 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.127
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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