Crystallography Open Database

Information card for entry 4025385

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Structure parameters

Formula	C14 H25 N O3
Calculated formula	C14 H25 N O3
SMILES	O=C(OC)[C@@H]1CCC[C@@H](C1)[C@@H](NC(=O)C)CCC
Title of publication	Substrate-Controlled and Organocatalytic Asymmetric Synthesis of Carbocyclic Amino Acid Dipeptide Mimetics
Authors of publication	Stephen Hanessian; Dilip K. Maji; Subramaniyan Govindan; Riccardo Matera; Marina Tintelnot-Blomley
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2861 - 2876
a	5.0354 ± 0.0014 Å
b	16.767 ± 0.004 Å
c	17.907 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1511.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	0.717
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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