Crystallography Open Database

Information card for entry 7247853

Preview

Coordinates	7247853.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl (14Z,11Z,3E,8E)-6-butyl-11H,11H-14,17-dioxa-6-aza-1,11(4,1)-ditriazola-2,10(1,4)-dibenzenacyclononadecaphane-3,8-diene-4,8-dicarboxylate
Formula	C36 H43 N7 O6
Calculated formula	C36 H43 N7 O6
SMILES	c12ccc(cc1)c1cn(nn1)CCOCCOCCn1nnc(c1)c1ccc(cc1)C=C(C(=O)OC)CN(CCCC)CC(=C2)C(=O)OC
Title of publication	A tri(ethylene glycol)-tethered Morita–Baylis–Hillman dimer in the formation of macrocyclic crown ether-paracyclophane hybrid structures
Authors of publication	Saletti, Mario; Venditti, Jacopo; Paolino, Marco; Zacchei, Arianna; Giuliani, Germano; Giorgi, Gianluca; Bonechi, Claudia; Donati, Alessandro; Cappelli, Andrea
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	51
Pages of publication	35773 - 35780
a	10.9638 ± 0.0009 Å
b	22.3683 ± 0.0018 Å
c	14.3096 ± 0.0013 Å
α	90°
β	102.531 ± 0.008°
γ	90°
Cell volume	3425.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2632
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	0.692
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288240 (current)	2023-12-12	cif/ Adding structures of 7247853 via cif-deposit CGI script.	7247853.cif