Crystallography Open Database

Information card for entry 2200029

2200028 << 2200029 >> 2200030

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2200029.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-benzotriazole
Formula	C16 H12 N4 O
Calculated formula	C16 H12 N4 O
SMILES	c1(c2ccccc2)occ(Cn2nc3ccccc3n2)n1
Title of publication	2-[(2-Phenyl-1,3-oxazol-4-yl)methyl]-2<i>H</i>-1,2,3-benzotriazole
Authors of publication	Swaleh, Sauda, M.; Ziemer, Burkhard
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	1
Pages of publication	o35 - o36
a	14.88 ± 0.002 Å
b	4.6251 ± 0.0005 Å
c	20.043 ± 0.003 Å
α	90°
β	100.963 ± 0.019°
γ	90°
Cell volume	1354.2 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.061
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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