Crystallography Open Database

Information card for entry 4026712

Preview

Coordinates	4026712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H35 N O4
Calculated formula	C37 H35 N O4
SMILES	O(C(=O)C1=C(C(N(C1(C(=O)OCC)Cc1ccccc1)C)=C(c1ccccc1)c1ccccc1)c1ccccc1)CC
Title of publication	Lewis Acid-Promoted Three-Component Reactions of Propargylic Alcohols with 2-Butynedioates and Secondary Amines
Authors of publication	Guangwei Yin; Yuanxun Zhu; Ping Lu; Yanguang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8922 - 8929
a	10.3722 ± 0.0006 Å
b	10.5695 ± 0.0005 Å
c	14.3839 ± 0.0009 Å
α	98.241 ± 0.004°
β	99.394 ± 0.005°
γ	92.118 ± 0.004°
Cell volume	1536.74 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0863
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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