Crystallography Open Database

Information card for entry 7241666

Preview

Coordinates	7241666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 N3 O6
Calculated formula	C27 H33 N3 O6
SMILES	O(c1nc(OC2=CC(=O)CC(C2)(C)C)nc(OC2=CC(=O)CC(C)(C2)C)n1)C1=CC(=O)CC(C1)(C)C
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	17.963 ± 0.002 Å
b	7.3777 ± 0.0008 Å
c	20.201 ± 0.002 Å
α	90°
β	105.543 ± 0.003°
γ	90°
Cell volume	2579.2 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0573
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	7241666.cif