Crystallography Open Database

Information card for entry 1507738

Preview

Coordinates	1507738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O4 S
Calculated formula	C19 H21 N O4 S
SMILES	[C@@]1([C@@H]([C@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1.[C@]1([C@H]([C@@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1
Title of publication	Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles.
Authors of publication	Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2826 - 2829
a	10.6939 ± 0.0007 Å
b	7.748 ± 0.0004 Å
c	21.8687 ± 0.0012 Å
α	90°
β	103.094 ± 0.002°
γ	90°
Cell volume	1764.85 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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