Crystallography Open Database

Information card for entry 4034006

Preview

Coordinates	4034006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N O5 S
Calculated formula	C19 H23 N O5 S
SMILES	O=S1[C@@H](N2C(=O)C=C([C@]2(C1)C(=O)OC)c1ccc(cc1)OC)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	6.8792 ± 0.0001 Å
b	9.6131 ± 0.0001 Å
c	27.6203 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1826.54 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for all reflections	0.0566
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	0.9954
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
222565 (current)	2019-11-04	cif/ Adding structures of 4033996, 4033997, 4033998, 4033999, 4034000, 4034001, 4034002, 4034003, 4034004, 4034005, 4034006 via cif-deposit CGI script.	4034006.cif