Crystallography Open Database

Information card for entry 7053420

Preview

Coordinates	7053420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O4
Calculated formula	C15 H14 N2 O4
SMILES	C(=O)(c1c(cc(cc1)NC(=O)c1ccncc1)OC)OC
Title of publication	Design and synthesis of water soluble (metallo)porphyrins with pendant arms: studies of binding to xanthine oxidase
Authors of publication	Gibson, Elizabeth A.; Duhme-Klair, Anne-K.; Perutz, Robin N.
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	6
Pages of publication	1125
a	13.6031 ± 0.0009 Å
b	8.0726 ± 0.0005 Å
c	13.6339 ± 0.0009 Å
α	90°
β	118.061 ± 0.001°
γ	90°
Cell volume	1321.17 ± 0.15 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0403
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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