Crystallography Open Database

Information card for entry 1519556

1519555 << 1519556 >> 1519557

Preview

Coordinates	1519556.cif

Structure parameters

Formula	C17 H21 N O3
Calculated formula	C17 H21 N O3
SMILES	[C@@H]1(C(C)(C)C)N([C@H](C(=O)O1)CC=C)C(=O)c1ccccc1
Title of publication	C17H21NO3
Authors of publication	Wood, Mark E.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	980
a	5.9385 ± 0.0008 Å
b	13.0338 ± 0.0019 Å
c	10.4518 ± 0.0016 Å
α	90°
β	104.583 ± 0.006°
γ	90°
Cell volume	782.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.1968
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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.	1519556.cif
136157	2015-05-13	cif/ Adding structures of 1519556 via cif-deposit CGI script.	1519556.cif