Crystallography Open Database

Information card for entry 4027201

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Structure parameters

Formula	C20 H23 N O3
Calculated formula	C20 H23 N O3
SMILES	O[C@@H](COCc1ccccc1)[C@@H]1C(=O)N(CC1)Cc1ccccc1.O[C@H](COCc1ccccc1)[C@H]1C(=O)N(CC1)Cc1ccccc1
Title of publication	Stereoselective Synthesis of (S)-3-(Methylamino)-3-((R)-pyrrolidin-3-yl)propanenitrile
Authors of publication	Manjinder S. Lall; Garrett Hoge; Tuan P. Tran; William Kissel; Sean T. Murphy; Clarke Taylor; Kim Hutchings; Brian Samas; Edmund L. Ellsworth; Timothy Curran; H. D. Hollis Showalter
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4732 - 4739
a	16.1291 ± 0.0016 Å
b	7.6863 ± 0.0007 Å
c	16.5264 ± 0.0016 Å
α	90°
β	118.686 ± 0.002°
γ	90°
Cell volume	1797.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027201.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027201.cif
81269	2013-04-14	cif/ Adding structures of 4027201 via cif-deposit CGI script.	4027201.cif