Crystallography Open Database

Information card for entry 4034004

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Structure parameters

Formula	C18 H22 Cl N O5 S
Calculated formula	C18 H22 Cl N O5 S
SMILES	O=S1(=O)[C@@H](N2C(=O)C[C@@H]([C@]2(C1)C(=O)OC)c1ccc(cc1)Cl)C(C)(C)C
Title of publication	Synthetic Access to 3-Substituted Pyroglutamic Acids from Tetramate Derivatives of Serine, Threonine, <i>allo</i>-Threonine, and Cysteine.
Authors of publication	Bagum, Halima; Christensen, Kirsten E.; Genov, Miroslav; Pretsch, Alexander; Pretsch, Dagmar; Moloney, Mark G.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	10257 - 10279
a	11.8798 ± 0.0019 Å
b	7.2157 ± 0.0011 Å
c	12.259 ± 0.002 Å
α	90°
β	114.56 ± 0.02°
γ	90°
Cell volume	955.8 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0931
Residual factor for significantly intense reflections	0.073
Weighted residual factors for all reflections	0.2045
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	0.9961
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034004.cif
222565	2019-11-04	cif/ Adding structures of 4033996, 4033997, 4033998, 4033999, 4034000, 4034001, 4034002, 4034003, 4034004, 4034005, 4034006 via cif-deposit CGI script.	4034004.cif