Crystallography Open Database

Information card for entry 4026833

Preview

Coordinates	4026833.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BI2
Chemical name	'BI2' ?
Formula	C29 H34 N2 O3 S
Calculated formula	C29 H34 N2 O3 S
SMILES	S(c1c(cc(cc1C)C)C)(O[C@H](c1c2c(ncc1)ccc(OC)c2)[C@H]1N2CC[C@H]([C@H](C2)C=C)C1)=O
Title of publication	Asymmetric Synthesis of Sulfinamides Using (-)-Quinine as Chiral Auxiliary
Authors of publication	Yongda Zhang; Sampada Chitale; Navneet Goyal; Guisheng Li; Zhengxu S. Han; Sherry Shen; Shengli Ma; Nelu Grinberg; Heewon Lee; Bruce Z. Lu; Chris H. Senanayake
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	690 - 695
a	12.7315 ± 0.0016 Å
b	7.0769 ± 0.0009 Å
c	13.982 ± 0.0018 Å
α	90°
β	93.502 ± 0.002°
γ	90°
Cell volume	1257.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026833.cif
80887	2013-04-11	cif/ Adding structures of 4026833 via cif-deposit CGI script.	4026833.cif