Crystallography Open Database

Information card for entry 1548458

Preview

Coordinates	1548458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N O4
Calculated formula	C23 H27 N O4
SMILES	O(C(C)(C)C)C(=O)N1[C@@](c2ccccc2)(CC(=O)OC)CCc2c1cccc2
Title of publication	Synthesis and kinetic resolution of substituted tetrahydroquinolines by lithiation then electrophilic quench.
Authors of publication	Carter, Nicholas; Li, Xiabing; Reavey, Lewis; Meijer, Anthony J. H. M.; Coldham, Iain
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	5
Pages of publication	1352 - 1357
a	9.495 ± 0.0003 Å
b	8.8357 ± 0.0003 Å
c	12.0617 ± 0.0004 Å
α	90°
β	90.258 ± 0.002°
γ	90°
Cell volume	1011.91 ± 0.06 Å³
Cell temperature	97 ± 2 K
Ambient diffraction temperature	97 ± 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	0.0418
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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