Crystallography Open Database

Information card for entry 1547361

Preview

Coordinates	1547361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cl2 I N2 O7
Calculated formula	C27 H29 Cl2 I N2 O7
SMILES	I[C@@H]1[C@H](NC(=O)OCC2c3ccccc3c3ccccc23)C(=O)N[C@@H](CC[C@H]1OC(=O)C)C(=O)OC.ClCCl
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	22.1529 ± 0.0011 Å
b	9.8472 ± 0.0005 Å
c	15.6753 ± 0.0008 Å
α	90°
β	121.483 ± 0.002°
γ	90°
Cell volume	2916.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	1547361.cif
201320	2017-09-27	cif/ Adding structures of 1547361 via cif-deposit CGI script.	1547361.cif