Crystallography Open Database

Information card for entry 2003024

2003023 << 2003024 >> 2003025

Preview

Coordinates	2003024.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-phenyl-4-hydroxyphthalazin-1-one
Chemical name	2,3-dihydro-2-phenyl-1,4-phthalazinedione
Formula	C14 H10 N2 O2
Calculated formula	C14 H10 N2 O2
SMILES	n1(nc(O)c2ccccc2c1=O)c1ccccc1
Title of publication	2-Phenyl-4-hydroxyphthalazin-1-one: A Benzoannelated Derivative of Maleic Hydrazide
Authors of publication	Becker, Dan; Botoshansky, Mark; Gasper, Noga; Herbstein, Frank H.; Karni, Miriam
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	5
Pages of publication	671 - 676
a	12.083 ± 0.004 Å
b	18.854 ± 0.006 Å
c	10.76 ± 0.003 Å
α	90°
β	107.29 ± 0.03°
γ	90°
Cell volume	2340.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections	0.1324
Weighted residual factors for significantly intense reflections	0.1131
Goodness-of-fit parameter for all reflections	1.009
Goodness-of-fit parameter for significantly intense reflections	1.072
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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