Crystallography Open Database

Information card for entry 2008990

2008989 << 2008990 >> 2008991

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Structure parameters

Common name	[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
Chemical name	1,3a,5-triphenyl-3a,4,5,6-tetrahydro-[1,2,4]oxadiazolo[4,5-a] [1,5]benzodiazepine
Formula	C28 H23 N3 O
Calculated formula	C28 H23 N3 O
SMILES	O1N=C(N2c3ccccc3N[C@@H](C[C@]12c1ccccc1)c1ccccc1)c1ccccc1.O1N=C(N2c3ccccc3N[C@H](C[C@@]12c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	1,3a,5-Triphenyl-3a,4,5,6-tetrahydro-1,2,4-oxadiazolo[4,5-<i>a</i>][1,5]benzodiazepine
Authors of publication	Xu, Jiaxi; Jin, Sheng
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	1579 - 1581
a	10.961 ± 0.002 Å
b	11.775 ± 0.002 Å
c	10.452 ± 0.002 Å
α	112.6 ± 0.03°
β	108.47 ± 0.03°
γ	65.02 ± 0.03°
Cell volume	1109.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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