Crystallography Open Database

Information card for entry 7152351

Preview

Coordinates	7152351.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trans allyl azetidine
Formula	C30 H37 N O2 S Si
Calculated formula	C30 H37 N O2 S Si
SMILES	S(=O)(=O)(N1[C@H]([C@H](CC=C)C1)C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(cc1)C
Title of publication	A smooth rearrangement of N-p-toluenesulfonyl 2-tert-butyldiphenylsilylmethyl-substituted azetidines into N-p-toluenesulfonyl 3-tert-butyldiphenylsilyl-substituted pyrrolidines.
Authors of publication	Narhe, Bharat D.; Sriramurthy, Vardhineedi; Yadav, Veejendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	22
Pages of publication	4390 - 4399
a	11.241 ± 0.005 Å
b	13.09 ± 0.005 Å
c	19.226 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2829 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180309 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/23.	7152351.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152351.cif
60474	2012-06-14	cif/ Adding structures of 7152350, 7152351, 7152352, 7152353, 7152354, 7152355, 7152356 via cif-deposit CGI script.	7152351.cif