Crystallography Open Database

Information card for entry 1519348

1519347 << 1519348 >> 1519349

Preview

Coordinates	1519348.cif
External links	PubChem

Structure parameters

Formula	C15 H17 N O4
Calculated formula	C15 H17 N O4
SMILES	C1(=O)[C@@H]2C[C@@H](C[C@H](C(=O)OC)N2Cc2ccccc2)O1
Title of publication	C15H17NO4
Authors of publication	Littlechild, Jenny A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	780
a	7.6905 ± 0.0015 Å
b	9.93 ± 0.002 Å
c	9.0526 ± 0.0018 Å
α	90°
β	97.07 ± 0.03°
γ	90°
Cell volume	686.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0779
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519348.cif
176729	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.	1519348.cif
135699	2015-05-07	cif/ Adding structures of 1519348 via cif-deposit CGI script.	1519348.cif