Crystallography Open Database

Information card for entry 1504067

Preview

Coordinates	1504067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N O
Calculated formula	C24 H25 N O
SMILES	N([C@@H]1[C@@H](O)Cc2c(cccc2)C1)(Cc1ccccc1)Cc1ccccc1
Title of publication	Efficient and highly selective synthesis of enantiopure cis- or trans-3,4-disubstituted 1,2,3,4-tetrahydroisoquinolines.
Authors of publication	Concellón, José M; Tuya, Paula; del Solar, Virginia; García-Granda, Santiago; Díaz, M Rosario
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3750 - 3753
a	6.5177 ± 0.0001 Å
b	15.986 ± 0.0003 Å
c	18.6727 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1945.55 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0342
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
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.	1504067.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504067.cif
39346	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504067 via cif-deposit CGI script.	1504067.cif