Crystallography Open Database

Information card for entry 4119876

4119875 << 4119876 >> 4119877

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Structure parameters

Formula	C22 H26 N2 O6
Calculated formula	C22 H26 N2 O6
SMILES	O(C(=O)[C@]1(Nc2ccc(OC)cc2[C@@](Nc2ccc(OC)cc2)(C1)C(=O)OC)C)C.O(C(=O)[C@@]1(Nc2ccc(OC)cc2[C@](Nc2ccc(OC)cc2)(C1)C(=O)OC)C)C
Title of publication	A Highly Diastereo- and Enantioselective Synthesis of Tetrahydroquinolines: Quaternary Stereogenic Center Inversion and Functionalization
Authors of publication	Chaosheng Luo; Yong Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8193 - 8196
a	10.5847 ± 0.0007 Å
b	19.1965 ± 0.0003 Å
c	10.5551 ± 0.0007 Å
α	90°
β	97.888 ± 0.007°
γ	90°
Cell volume	2124.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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