Crystallography Open Database

Information card for entry 7241665

Preview

Coordinates	7241665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H35 Cl2 N3 O6
Calculated formula	C28 H35 Cl2 N3 O6
SMILES	C1(C(=O)CC(CC1=O)(C)C)=C1NC(=C2C(=O)CC(CC2=O)(C)C)NC(=C2C(=O)CC(CC2=O)(C)C)N1.C(Cl)Cl
Title of publication	Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation
Authors of publication	Awatani, Ayano; Suzuki, Masaaki
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	64
Pages of publication	39033 - 39036
a	11.271 ± 0.0011 Å
b	11.3037 ± 0.0002 Å
c	12.5205 ± 0.0008 Å
α	73.166 ± 0.014°
β	87.132 ± 0.018°
γ	65.188 ± 0.016°
Cell volume	1381.2 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259581 (current)	2020-12-06	cif/ Adding structures of 7241663, 7241664, 7241665, 7241666 via cif-deposit CGI script.	7241665.cif