Crystallography Open Database

Information card for entry 2019244

2019243 << 2019244 >> 2019245

Preview

Coordinates	2019244.cif
Original IUCr paper	HTML

Structure parameters

Common name	1-Acetylpyrrolidine-2-carboxylic acid monohydrate
Chemical name	<i>N</i>-Acetyl-<i>L</i>-proline monohydrate
Formula	C7 H13 N O4
Calculated formula	C7 H13 N O4
SMILES	CC(=O)N1CCC[C@H]1C(=O)O.O
Title of publication	Supramolecular architectures of <i>N</i>-acetyl-<small>L</small>-proline monohydrate and <i>N</i>-benzyl-<small>L</small>-proline
Authors of publication	Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1390 - 1396
a	6.2876 ± 0.0003 Å
b	10.7132 ± 0.0005 Å
c	6.7764 ± 0.0003 Å
α	90°
β	111.143 ± 0.001°
γ	90°
Cell volume	425.73 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.032
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019244.cif
91180	2013-12-09	cif/ Adding structures of 2019244, 2019245 via cif-deposit CGI script.	2019244.cif