Crystallography Open Database

Information card for entry 1501805

Preview

Coordinates	1501805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H20 Cl N
Calculated formula	C9 H20 Cl N
SMILES	[C@@H]1(CCC[C@H](CCC)[NH2+]1)C.[Cl-]
Title of publication	Efficient total synthesis of (+)-dihydropinidine, (-)-epidihydropinidine, and (-)-pinidinone.
Authors of publication	Kavala, Miroslav; Mathia, František; Kožíšek, Jozef; Szolcsányi, Peter
Journal of publication	Journal of natural products
Year of publication	2011
Journal volume	74
Journal issue	4
Pages of publication	803 - 808
a	9.90868 ± 0.00012 Å
b	34.4359 ± 0.0006 Å
c	14.3561 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	4898.51 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	21
Hermann-Mauguin space group symbol	C 2 2 2
Hall space group symbol	C 2 2
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.2134
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1501805.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501805.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501805.cif
35159	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501805 via cif-deposit CGI script.	1501805.cif