Crystallography Open Database

Information card for entry 4513484

Preview

Coordinates	4513484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Cl Li N3 O3
Calculated formula	C17 H23 Cl Li N3 O3
SMILES	[Cl-].[Li]12([OH2])[N]3=Cc4oc(cc4)C(C)(C)c4oc(cc4)C=[N]1CC[NH]2CC3
Title of publication	Chiral Crystals from Dynamic Combinatorial Libraries of Achiral Macrocyclic Imines
Authors of publication	Ziach, Krzysztof; Jurczak, Janusz
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4372
a	13.2887 ± 0.0004 Å
b	12.705 ± 0.0004 Å
c	21.5048 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3630.72 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4513484.cif
154585	2015-09-05	cif/ Updating files of 4513482, 4513483, 4513484, 4513485, 4513486 Original log message: Adding full bibliography for 4513482--4513486.cif.	4513484.cif
152756	2015-08-05	cif/ Adding structures of 4513484 via cif-deposit CGI script.	4513484.cif