Crystallography Open Database

Information card for entry 1563820

Preview

Coordinates	1563820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 N2 O8 Ti
Calculated formula	C36 H40 N2 O8 Ti
SMILES	[Ti]1234(Oc5c(c6ccccc6cc5)C=[N]3[C@H](C(=O)O1)C(C)C)Oc1c(c3ccccc3cc1)C=[N]4[C@H](C(=O)O2)C(C)C.O(C)CCOC
Title of publication	(S)-N-[(2-hydroxynaphthalen-1-yl)methylidene]valine ‒ A valuable ligand for the preparation of chiral complexes
Authors of publication	Schwarzer, Sandra; Böhme, Uwe; Fels, Sabine; Günther, Betty; Brendler, Erica
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	136 - 147
a	10.9212 ± 0.0003 Å
b	25.0232 ± 0.0009 Å
c	12.2054 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3335.53 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
266846 (current)	2021-07-01	cif/ Adding structures of 1563820 via cif-deposit CGI script.	1563820.cif