Crystallography Open Database

Information card for entry 1547360

Preview

Coordinates	1547360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 I N3 O7 S
Calculated formula	C15 H16 I N3 O7 S
SMILES	I[C@H]1[C@@H](C(=O)N2[C@H]1CC[C@H]2C(=O)OC)NS(=O)(=O)c1c(N(=O)=O)cccc1
Title of publication	Peptidomimetic Synthesis by Way of Diastereoselective Iodoacetoxylation and Transannular Amidation of 7-9-Membered Lactams.
Authors of publication	Atmuri, N. D. Prasad; Reilley, David J.; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5066 - 5069
a	5.3844 ± 0.0004 Å
b	21.4986 ± 0.0016 Å
c	8.2956 ± 0.0006 Å
α	90°
β	106.438 ± 0.004°
γ	90°
Cell volume	921.02 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0712
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.1874
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202814 (current)	2017-11-07	cif/ Updating files of 1547358, 1547359, 1547360, 1547361, 1547362, 1547363, 1547364 Original log message: Adding full bibliography for 1547358--1547364.cif.	1547360.cif
201319	2017-09-27	cif/ Adding structures of 1547360 via cif-deposit CGI script.	1547360.cif