Crystallography Open Database

Information card for entry 4513483

Preview

Coordinates	4513483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Br N2 Na O3
Calculated formula	C17 H20 Br N2 Na O3
SMILES	Br[Na]1234[o]5c6C=[N]4CC[O]2CC[N]3=Cc2[o]1c(C(c5cc6)(C)C)cc2
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	8.9345 ± 0.0005 Å
b	11.4411 ± 0.0006 Å
c	8.9682 ± 0.0005 Å
α	90°
β	102.958 ± 0.0012°
γ	90°
Cell volume	893.39 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0157
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0348
Weighted residual factors for all reflections included in the refinement	0.035
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
154585 (current)	2015-09-05	cif/ Updating files of 4513482, 4513483, 4513484, 4513485, 4513486 Original log message: Adding full bibliography for 4513482--4513486.cif.	4513483.cif
152755	2015-08-05	cif/ Adding structures of 4513483 via cif-deposit CGI script.	4513483.cif