Crystallography Open Database

Information card for entry 1517247

Preview

Coordinates	1517247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O4
Calculated formula	C21 H23 N O4
SMILES	O1COc2cc3O[C@H](CC(=O)NC[C@@H](c4ccccc4)C)CCc3cc12
Title of publication	A Dual Arylboronic Acid-Aminothiourea Catalytic System for the Asymmetric Intramolecular Hetero-Michael Reaction of α,β-Unsaturated Carboxylic Acids.
Authors of publication	Azuma, Takumi; Murata, Akihiro; Kobayashi, Yusuke; Inokuma, Tsubasa; Takemoto, Yoshiji
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4256 - 4259
a	9.6514 ± 0.0005 Å
b	13.5727 ± 0.0008 Å
c	28.8023 ± 0.0014 Å
α	90°
β	99.6158 ± 0.0017°
γ	90°
Cell volume	3720 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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