Crystallography Open Database

Information card for entry 7158451

Preview

Coordinates	7158451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N2 O6 S
Calculated formula	C19 H28 N2 O6 S
SMILES	S(=O)(=O)(N1C[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)CC1)c1ccc(cc1)C
Title of publication	Effect of a <i>cis</i>-4-aminopiperidine-3-carboxylic acid (<i>cis</i>-APiC) residue on mixed-helical folding of unnatural peptides.
Authors of publication	Choi, Sunglim; Shim, Jihyun; Kang, Philjae; Choi, Soo Hyuk
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	3
Pages of publication	613 - 618
a	11.3198 ± 0.0004 Å
b	16.1408 ± 0.0004 Å
c	12.8871 ± 0.0006 Å
α	90°
β	112.596 ± 0.0009°
γ	90°
Cell volume	2173.86 ± 0.14 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7158451.cif
272779	2022-02-04	cif/ Updating files of 7158451, 7158452, 7158453 Original log message: Adding full bibliography for 7158451--7158453.cif.	7158451.cif
271511	2021-12-18	cif/ Adding structures of 7158451, 7158452, 7158453 via cif-deposit CGI script.	7158451.cif