Crystallography Open Database

Information card for entry 4027042

Preview

Coordinates	4027042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N O5
Calculated formula	C15 H17 N O3
SMILES	[C@@H]12[C@@H]([C@]3(CC[C@@H](C1)N3O2)c1ccccc1)C(=O)OC
Title of publication	Enantioselective Synthesis of Cocaine C-1 Analogues using Sulfinimines (N-Sulfinyl Imines)
Authors of publication	Franklin A. Davis; Narendra V. Gaddiraju; Naresh Theddu; Joshua R. Hummel; Sandeep K. Kondaveeti; Michael J. Zdilla
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2345 - 2359
a	11.2502 ± 0.0011 Å
b	22.633 ± 0.002 Å
c	5.7548 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1465.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (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 4/02/70.	4027042.cif
81110	2013-04-14	cif/ Adding structures of 4027042 via cif-deposit CGI script.	4027042.cif