Crystallography Open Database

Information card for entry 1540694

Preview

Coordinates	1540694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 Cl9 N6 O6
Calculated formula	C39 H44 Cl9 N6 O6
Title of publication	Chiral 2 + 3 Keto-Enamine Pseudocyclophanes Derived from 1,3,5-Triformylphloroglucinol.
Authors of publication	Kieryk, Przemysław; Janczak, Jan; Panek, Jarosław; Miklitz, Marcin; Lisowski, Jerzy
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	12 - 15
a	19.47 ± 0.003 Å
b	24.1563 ± 0.0014 Å
c	13.2943 ± 0.0017 Å
α	90°
β	131.46 ± 0.02°
γ	90°
Cell volume	4685.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
175824 (current)	2016-02-04	cif/ Updating files of 1540693, 1540694 Original log message: Adding full bibliography for 1540693--1540694.cif.	1540694.cif
171525	2015-12-15	cif/ Adding structures of 1540693, 1540694 via cif-deposit CGI script.	1540694.cif