Crystallography Open Database

Information card for entry 1508361

Preview

Coordinates	1508361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H23 I2 N O3
Calculated formula	C13 H23 I2 N O3
SMILES	I[C@@H]1[C@H]2[NH+]([C@@H]([C@@H]([C@H]1O)C(=O)OC(C)(C)C)CC2)C.[I-]
Title of publication	Asymmetric Synthesis of the Tropane Alkaloid (+)-Pseudococaine via Ring-Closing Iodoamination.
Authors of publication	Brock, E. Anne; Davies, Stephen G.; Lee, James A.; Roberts, Paul M.; Thomson, James E.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4278 - 4281
a	11.7106 ± 0.0005 Å
b	7.0979 ± 0.0004 Å
c	11.9661 ± 0.0007 Å
α	90°
β	116.827 ± 0.002°
γ	90°
Cell volume	887.58 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0819
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections	0.1012
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	0.9367
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508361.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508361.cif
66339	2012-09-09	cif/ Adding structures of 1508358, 1508359, 1508360, 1508361, 1508362 via cif-deposit CGI script.	1508361.cif