Crystallography Open Database

Information card for entry 4112958

Preview

Coordinates	4112958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 O4 S2
Calculated formula	C34 H24 O4 S2
SMILES	S(=O)(c1ccccc1)Cc1c(O)c(c2c3c(cccc3)cc(c2O)CS(=O)c2ccccc2)c2c(c1)cccc2
Title of publication	New Entries in Lewis Acid-Lewis Base Bifunctional Asymmetric Catalyst: Catalytic Enantioselective Reissert Reaction of Pyridine Derivatives
Authors of publication	Eiko Ichikawa; Masato Suzuki; Kazuo Yabu; Matthias Albert; Motomu Kanai; Masakatsu Shibasaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	11808 - 11809
a	10.832 ± 0.003 Å
b	11.866 ± 0.003 Å
c	11.588 ± 0.003 Å
α	90°
β	106.96 ± 0.02°
γ	90°
Cell volume	1424.7 ± 0.7 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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