Crystallography Open Database

Information card for entry 1519541

1519540 << 1519541 >> 1519542

Preview

Coordinates	1519541.cif

Structure parameters

Formula	C19 H26 Cl N O
Calculated formula	C19 H26 Cl N O
SMILES	c12c(cccc1)CCCC(C)[NH+]2Cc1ccccc1.[Cl-].CO
Title of publication	1-benzyl-2-methyl-2,3,4,5-tetrahydro-1H-1-benzazepinium
Authors of publication	Hii, Mimi; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	889
a	8.8036 ± 0.0003 Å
b	14.3869 ± 0.0004 Å
c	13.4572 ± 0.0004 Å
α	90°
β	96.554 ± 0.002°
γ	90°
Cell volume	1693.3 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1519541.cif
136139	2015-05-13	cif/ Adding structures of 1519541 via cif-deposit CGI script.	1519541.cif