Crystallography Open Database

Information card for entry 2007070

2007069 << 2007070 >> 2007071

Preview

Coordinates	2007070.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[N-(1'-Phenylethyl)-2-azabicyclo[4,3,0]-6-allyl-8,8-dimethyl-3-oxonon -5-yl]-carboxylic acid
Formula	C22 H27 N O3
Calculated formula	C22 H27 N O3
SMILES	C12=CC(C[C@]2([C@H](CC(=O)N1[C@H](C)c1ccccc1)C(=O)O)CC=C)(C)C
Title of publication	6-Allyl-8,8-dimethyl-3-oxo-2-(1-phenylethyl)-2-azabicyclo[4.3.0]non-1(9)-ene-5-carboxylic Acid, a Key Compound in the Asymmetric Synthesis of Quadrone
Authors of publication	Chiaroni, Angèle; Riche, Claude; Dumas Franc̨oise; Mauduit, Marc; Miet, Christine
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	3
Pages of publication	401 - 403
a	13.154 ± 0.007 Å
b	13.154 ± 0.007 Å
c	11.869 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2054 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.095
Weighted residual factors for significantly intense reflections	0.073
Goodness-of-fit parameter for all reflections	1.083
Goodness-of-fit parameter for significantly intense reflections	1.095
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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