Crystallography Open Database

Information card for entry 1565175

Preview

Coordinates	1565175.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dimer 2d
Formula	C20 H25 Cl N8 O2
Calculated formula	C20 H25 Cl N8 O2
SMILES	O=C1N(c2ncnc(c2)N2[C@@H](C(C)C)CNC2=O)C[C@@H](N1c1ncnc(c1)Cl)C(C)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	8.954 ± 0.0002 Å
b	14.9196 ± 0.0003 Å
c	16.042 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2143.05 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	100 kPa
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	0.0381
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for all reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.871
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.	1565175.cif