Crystallography Open Database

Information card for entry 7108907

Preview

Coordinates	7108907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H33 N O6 S
Calculated formula	C32 H33 N O6 S
SMILES	S(=O)(=O)(NC(=C/1C=C[C@@]([C@@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(NC(=C/1C=C[C@]([C@H]1c1ccccc1)(Cc1ccccc1)C(=O)OCC)/C(=O)OCC)c1ccc(cc1)C
Title of publication	Phosphine-catalyzed [3+2] annulation of α-substituted allenoates with ester-activated α,β-unsaturated imines: a novel variation of the Lu [3+2] cycloaddition reaction
Authors of publication	Tian, Junjun; He, Zhengjie
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	20
Pages of publication	2058 - 2060
a	8.2167 ± 0.0016 Å
b	8.929 ± 0.0018 Å
c	21.221 ± 0.004 Å
α	97.25 ± 0.03°
β	94.2 ± 0.03°
γ	107.69 ± 0.03°
Cell volume	1461.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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