Crystallography Open Database

Information card for entry 1520274

1520273 << 1520274 >> 1520275

Preview

Coordinates	1520274.cif

Structure parameters

Formula	C17 H21 N O4
Calculated formula	C17 H21 N O4
SMILES	C1(=O)N([C@H](CO1)C(C)C)[C@@H]1C[C@H]1COC(=O)c1ccccc1
Title of publication	C17H21NO4
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Motherwell, W.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	416
a	7.4019 ± 0.0002 Å
b	15.8155 ± 0.0003 Å
c	26.8034 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3137.73 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1520274.cif
137904	2015-06-04	cif/ Adding structures of 1520274 via cif-deposit CGI script.	1520274.cif