Crystallography Open Database

Information card for entry 1508360

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Structure parameters

Formula	C13 H22 I N O3
Calculated formula	C13 H22 I N O3
SMILES	I[C@@H]1[C@H]2N([C@@H]([C@@H]([C@@H]1O)C(=O)OC(C)(C)C)CC2)C
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	10.5822 ± 0.0004 Å
b	11.4387 ± 0.0006 Å
c	12.8091 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1550.5 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.1224
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for all reflections	0.1468
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	0.9631
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508360.cif
176435	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.	1508360.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508360.cif
66339	2012-09-09	cif/ Adding structures of 1508358, 1508359, 1508360, 1508361, 1508362 via cif-deposit CGI script.	1508360.cif