Crystallography Open Database

Information card for entry 7243107

Preview

Coordinates	7243107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H72 N9 O9.5
Calculated formula	C43 H72 N9 O9.5
SMILES	N(Cc1c(c(c(c(c1CC)CNc1nc(cc(n1)C)C)CC)CNc1nc(cc(n1)C)C)CC)c1nc(cc(n1)C)C.O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C.O.OC.OC.OC
Title of publication	Binding modes of methyl α-d-glucopyranoside to an artificial receptor in crystalline complexes
Authors of publication	Köhler, Linda; Hübler, Conrad; Seichter, Wilhelm; Mazik, Monika
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	36
Pages of publication	22221 - 22229
a	12.2116 ± 0.0014 Å
b	14.5632 ± 0.0016 Å
c	14.5319 ± 0.0017 Å
α	67.762 ± 0.009°
β	86.941 ± 0.009°
γ	84.111 ± 0.009°
Cell volume	2379.2 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7243107.cif
266674	2021-06-25	cif/ Adding structures of 7243107 via cif-deposit CGI script.	7243107.cif