Crystallography Open Database

Information card for entry 2006342

2006341 << 2006342 >> 2006343

Preview

Coordinates	2006342.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(6Z,8Z)-2,4,6-Trimethyl-8-phenyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
Formula	C14 H16 N2 O3
Calculated formula	C14 H16 N2 O3
SMILES	c1ccccc1[C@@H]1O[C@@]2([C@H]1N(C(=O)N(C2=O)C)C)C.c1ccccc1[C@H]1O[C@]2([C@@H]1N(C(=O)N(C2=O)C)C)C
Title of publication	(6<i>Z</i>,8<i>Z</i>)-2,4,6-Trimethyl-8-phenyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
Authors of publication	Prakash, Gautam; Fettinger, James C.; Falvey, Daniel E.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	7
Pages of publication	979 - 981
a	8.9803 ± 0.0008 Å
b	16.3083 ± 0.001 Å
c	9.2752 ± 0.0007 Å
α	90°
β	93.541 ± 0.007°
γ	90°
Cell volume	1355.79 ± 0.18 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.1083
Weighted residual factors for significantly intense reflections	0.0967
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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