Crystallography Open Database

Information card for entry 1565177

Preview

Coordinates	1565177.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimer 2a
Formula	C21 H27 Cl N8 O2
Calculated formula	C21 H27 Cl N8 O2
SMILES	Clc1ncnc(c1)N1C(=O)N(c2ncnc(c2)N2C(=O)NC[C@@H]2C(C)C)C[C@@H]1[C@H](CC)C
Title of publication	Chiral, Sequence-Definable Foldamer-Derived Macrocycles
Authors of publication	Warnock, Toyah M. C.; Rajkumar, Sundaram; Fitzpatrick, Matthew; Serpell, Christopher J.; Dingwall, Paul; Knipe, Peter Clarke
Journal of publication	Chemical Science
Year of publication	2021
a	9.6933 ± 0.0001 Å
b	9.0179 ± 0.0001 Å
c	13.4198 ± 0.0001 Å
α	90°
β	90.0868 ± 0.0008°
γ	90°
Cell volume	1173.07 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Ambient diffracton pressure	100 kPa
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	0.0342
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for all reflections	0.0637
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.9544
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270581 (current)	2021-11-11	cif/ Adding structures of 1565175, 1565176, 1565177, 1565178 via cif-deposit CGI script.	1565177.cif