Crystallography Open Database

Information card for entry 4109058

Preview

Coordinates	4109058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Br N O4
Calculated formula	C22 H28 Br N O4
SMILES	Brc1ccc(CC[C@@](C(=O)OC(C)(C)C)(C#N)/C=C/C(=O)OC(C)(C)C)cc1
Title of publication	New, Chiral Phase Transfer Catalysts for Effecting Asymmetric Conjugate Additions of α-Alkyl-α-cyanoacetates to Acetylenic Esters
Authors of publication	Xisheng Wang; Masanori Kitamura; Keiji Maruoka
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1038 - 1039
a	11.9583 ± 0.0003 Å
b	18.065 ± 0.0003 Å
c	21.9228 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4735.91 ± 0.18 Å³
Cell temperature	143.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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