Crystallography Open Database

Information card for entry 7248017

Preview

Coordinates	7248017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H23 N O6
Calculated formula	C12 H23 N O6
SMILES	OC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@H](C1)COC.O
Title of publication	Design and process study of chiral separation of (2S,4S)-1-(tert-butoxy carbonyl)-4-(methoxymethyl) pyrrolidine-2-carboxylic acid for green manufacturing
Authors of publication	Ge, Shuwang; Fu, Mingwei; Gu, Dihai; Wei, Lai; Qian, Kun; Rui, Qi; Ma, Yan; Li, Liang; Wang, Huaiqiu; Li, Lingchao; Ge, Min; Wang, Yihong
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	5
Pages of publication	2673 - 2683
a	5.8953 ± 0.0002 Å
b	7.8109 ± 0.0002 Å
c	8.5294 ± 0.0002 Å
α	71.666 ± 0.001°
β	86.269 ± 0.001°
γ	86.169 ± 0.001°
Cell volume	371.586 ± 0.018 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290997 (current)	2024-04-05	cif/ Updating files of 7248016, 7248017 Original log message: Adding full bibliography for 7248016--7248017.cif.	7248017.cif
289065	2024-01-13	cif/ Adding structures of 7248016, 7248017 via cif-deposit CGI script.	7248017.cif