Crystallography Open Database

Information card for entry 4513957

Preview

Coordinates	4513957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Cl2 N5 O2
Calculated formula	C24 H31 Cl2 N5 O2
SMILES	c1ccccc1CN(C)c1c(cc(C(=O)N2CC[NH2+]CC2)n[nH+]1)Cc1ccccc1.[Cl-].[Cl-].O
Title of publication	Synthesis of Pyridazine-Based α-Helix Mimetics.
Authors of publication	Londregan, Allyn T.; Piotrowski, David W.; Wei, Liuqing
Journal of publication	ACS combinatorial science
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	651 - 654
a	11.3607 ± 0.0007 Å
b	30.338 ± 0.002 Å
c	8.2619 ± 0.0006 Å
α	90°
β	102.399 ± 0.004°
γ	90°
Cell volume	2781.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
187889 (current)	2016-11-06	cif/ Updating files of 4513957 Original log message: Adding full bibliography for 4513957.cif.	4513957.cif
186583	2016-09-16	cif/ Adding structures of 4513957 via cif-deposit CGI script.	4513957.cif