Crystallography Open Database

Information card for entry 1507451

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Structure parameters

Chemical name	(7R,8aR)-7-phenyl-8a-(trifluoromethyl)hexahydroindolizin-5(1H)-one
Formula	C12 H18 F3 N O
Calculated formula	C12 H18 F3 N O
SMILES	FC(F)(F)[C@@]12N(C(=O)C[C@@H](C1)C(C)C)CCC2
Title of publication	Synthesis of Optically Active Trifluoromethylated Indolizidine Derivatives via Stereoselective Radical Cyclization
Authors of publication	Okano, Takashi; Fumoto, Masataka; Kusukawa, Takahiro; Fujita, Makoto
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	9
Pages of publication	1571
a	5.9581 ± 0.0011 Å
b	13.713 ± 0.003 Å
c	15.466 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1263.6 ± 0.4 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 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	0.1136
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.597
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
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.	1507451.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.	1507451.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507451.cif
53975	2012-04-20	cif/ Adding structures of 1507450, 1507451 via cif-deposit CGI script.	1507451.cif