Crystallography Open Database

Information card for entry 4507983

Preview

Coordinates	4507983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H62 N4 O6
Calculated formula	C44 H62 N4 O6
SMILES	COc1ccc2CCCC(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/c2c1c1c2C(=N\NC(=O)O[C@H]3C[C@H](CC[C@@H]3C(C)C)C)/CCCc2ccc1OC
Title of publication	Preparative Resolution of (±)-Bis-tetralone by Means of Autoseeded Preferential Crystallization Induced by Solvent Evaporation (ASPreCISE)
Authors of publication	Mahieux, J.; Sanselme, M.; Harthong, S.; Melan, C.; Aronica, C.; Guy, L.; Coquerel, G.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3621
a	12.1738 ± 0.0005 Å
b	12.1738 ± 0.0005 Å
c	51.834 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6652.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2157
Weighted residual factors for all reflections included in the refinement	0.2217
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation probe	x-ray
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
179615 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79.	4507983.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507983.cif
87778	2013-08-27	cif/ Adding structures of 4507983 via cif-deposit CGI script.	4507983.cif