Crystallography Open Database

Information card for entry 1504508

Preview

Coordinates	1504508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 Cl F N4 O4
Calculated formula	C34 H38 Cl F N4 O4
SMILES	Cl(=O)(=O)(=O)[O-].[N+]1([C@H]([C@H](c2ncccc2)c2c(C=1)ccc(NCCCC)c2)c1ccc(F)cc1Cc1ncccc1)CCCC.Cl(=O)(=O)(=O)[O-].[N+]1([C@@H]([C@@H](c2ncccc2)c2c(C=1)ccc(NCCCC)c2)c1ccc(F)cc1Cc1ncccc1)CCCC
Title of publication	Synthesis of 6-amino-3,4-dihydroisoquinolinium derivatives by ring-opening reactions of acridizinium ions.
Authors of publication	Deiseroth, Hans-Jörg; Granzhan, Anton; Ihmels, Heiko; Schlosser, Marc; Tian, Maoqun
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	757 - 760
a	12.433 ± 0.003 Å
b	18.544 ± 0.004 Å
c	14.831 ± 0.003 Å
α	90°
β	111.72 ± 0.03°
γ	90°
Cell volume	3176.6 ± 1.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1711
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.2048
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504508.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504508.cif
42124	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504508 via cif-deposit CGI script.	1504508.cif