Crystallography Open Database

Information card for entry 2009063

2009062 << 2009063 >> 2009064

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Coordinates	2009063.cif
Original IUCr paper	HTML

Structure parameters

Formula	C26 H29 N O4
Calculated formula	C26 H29 N O4
SMILES	CCOC(=O)C(=C\C#CC(C)(C)C)/N(C(=O)OCc1ccccc1)Cc1ccccc1
Title of publication	Ethyl (<i>E</i>)-2-[benzyl(benzyloxycarbonyl)amino]-6,6-dimethylhept-2-en-4-ynoate
Authors of publication	Canisius, Johannes; Schürmann, Markus; Preut, Hans; Krause, Norbert
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	10
Pages of publication	IUC9900118
a	9.314 ± 0.001 Å
b	12.084 ± 0.001 Å
c	12.583 ± 0.001 Å
α	112.804 ± 0.001°
β	108.744 ± 0.001°
γ	92.976 ± 0.001°
Cell volume	1210.76 ± 0.19 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 1 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	0.142
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.837
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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