Crystallography Open Database

Information card for entry 1519819

1519818 << 1519819 >> 1519820

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Coordinates	1519819.cif
External links	PubChem

Structure parameters

Formula	C18 H22 N O4 P
Calculated formula	C18 H22 N O4 P
SMILES	c1(ccccc1)P(=O)(c1ccccc1)ON(C)C(=O)OC(C)(C)C
Title of publication	C18H22NO4P
Authors of publication	Tomkinson, N; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	321
a	8.34 ± 0.0002 Å
b	10.7116 ± 0.0002 Å
c	11.0362 ± 0.0003 Å
α	107.886 ± 0.001°
β	96.645 ± 0.001°
γ	99.433 ± 0.002°
Cell volume	910.99 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1519819.cif
176428	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.	1519819.cif
137121	2015-05-21	cif/ Adding structures of 1519819 via cif-deposit CGI script.	1519819.cif