Crystallography Open Database

Information card for entry 4103030

Preview

Coordinates	4103030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N O3
Calculated formula	C26 H23 N O3
SMILES	O=C1OC(=N[C@@]1([C@H](CC(=O)C)c1ccccc1)Cc1ccccc1)c1ccccc1
Title of publication	Bispalladacycle-Catalyzed Brønsted Acid/Base-Promoted Asymmetric Tandem Azlactone Formation-Michael Addition
Authors of publication	Manuel Weber; Sascha Jautze; Wolfgang Frey; René Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	12222 - 12225
a	10.5548 ± 0.0016 Å
b	6.4174 ± 0.001 Å
c	15.7227 ± 0.0019 Å
α	90°
β	98.09 ± 0.011°
γ	90°
Cell volume	1054.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0798
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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