Crystallography Open Database

Information card for entry 7241663

Preview

Coordinates	7241663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O12
Calculated formula	C21 H21 N3 O12
SMILES	N1C(NC(NC1=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(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	28.349 ± 0.011 Å
b	9.848 ± 0.003 Å
c	19.498 ± 0.007 Å
α	90°
β	124.168 ± 0.005°
γ	90°
Cell volume	4504 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	7241663.cif