Crystallography Open Database

Information card for entry 1508843

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Structure parameters

Formula	C22 H31 N O2
Calculated formula	C22 H31 N O2
SMILES	N1(c2ccccc2)[C@]2(C)[C@@H](C(=O)OC)C[C@](CC)([C@H]1CC)C(=C2C)C
Title of publication	Synthesis of Isoquinuclidines from Highly Substituted Dihydropyridines via the Diels-Alder Reaction.
Authors of publication	Martin, Rhia M.; Bergman, Robert G.; Ellman, Jonathan A.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	444 - 447
a	7.6187 ± 0.0002 Å
b	15.2421 ± 0.0003 Å
c	8.3982 ± 0.0006 Å
α	90°
β	99.42 ± 0.007°
γ	90°
Cell volume	962.09 ± 0.08 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	1.54187 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.	1508843.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508843.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508843.cif
73996	2013-02-21	cif/ Adding structures of 1508843 via cif-deposit CGI script.	1508843.cif