Crystallography Open Database

Information card for entry 7219628

7219627 << 7219628 >> 7219629

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Structure parameters

Formula	C15 H18 Br N O4 S
Calculated formula	C15 H18 Br N O4 S
SMILES	Brc1c([C@H]2SC[C@H](N2C(=O)OC(C)(C)C)C(=O)O)cccc1
Title of publication	Synthesis, Characterization and Antibacterial Activities of N-tert-Butoxycarbonyl-Thiazolidine Carboxylic Acid
Authors of publication	Song, Zhong-Cheng; Ma, Gao-Yuan; Zhu, Hai-Liang
Journal of publication	RSC Adv.
Year of publication	2015
a	10.485 ± 0.002 Å
b	6.602 ± 0.0013 Å
c	12.803 ± 0.003 Å
α	90°
β	103.81 ± 0.03°
γ	90°
Cell volume	860.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219628.cif
180527	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96.	7219628.cif
132203	2015-02-21	cif/ Adding structures of 7219626, 7219627, 7219628, 7219629 via cif-deposit CGI script.	7219628.cif