Crystallography Open Database

Information card for entry 4339002

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Structure parameters

Formula	C16 H17 N O3
Calculated formula	C16 H17 N O3
SMILES	N(CC1=CCC=CC1)C(=O)COc1ccc(cc1)C=O
Title of publication	Strategy to tether organometallic ruthenium-arene anticancer compounds to recombinant human serum albumin.
Authors of publication	Ang, Wee Han; Daldini, Elisa; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9048 - 9050
a	5.2366 ± 0.0005 Å
b	12.6144 ± 0.0019 Å
c	21.364 ± 0.002 Å
α	90°
β	96.086 ± 0.008°
γ	90°
Cell volume	1403.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0811
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339002.cif
179493	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/90.	4339002.cif
117061	2014-06-14	cif/ Adding structures of 4339002, 4339003 via cif-deposit CGI script.	4339002.cif