Crystallography Open Database

Information card for entry 4023830

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Structure parameters

Formula	C23 H33 N3 O3
Calculated formula	C23 H33 N3 O3
SMILES	O=C(N[C@H](C(=O)OC)Cc1n(C)cnc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Kinetic Resolution of Racemic Alcohols Using Thioamide Modified 1-Methyl-histidine Methyl Ester
Authors of publication	Xue-Li Geng; Jia Wang; Guo-Xing Li; Peng Chen; Shu-Fang Tian; Jin Qu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8558 - 8562
a	10.885 ± 0.002 Å
b	9.4701 ± 0.0019 Å
c	12.124 ± 0.002 Å
α	90°
β	114.36 ± 0.03°
γ	90°
Cell volume	1138.5 ± 0.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0671
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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