Crystallography Open Database

Information card for entry 4107660

Preview

Coordinates	4107660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	C1(=O)C=C([C@@]2(CCCC[C@@H]2O1)C(=O)OC(C)(C)C)C
Title of publication	Organocatalytic Asymmetric Conjugate Addition to Allenic Esters and Ketones
Authors of publication	Petteri Elsner; Luca Bernardi; Giorgio Dela Salla; Jacob Overgaard; Karl Anker Jørgensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4897 - 4905
a	6.4832 ± 0.0004 Å
b	10.6951 ± 0.0007 Å
c	10.6979 ± 0.0005 Å
α	90°
β	94.28 ± 0.002°
γ	90°
Cell volume	739.71 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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