Crystallography Open Database

Information card for entry 4506963

Preview

Coordinates	4506963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O4
Calculated formula	C20 H26 N2 O4
SMILES	C(=O)([C@H](c1ccccc1)NC(=O)OCc1ccccc1)[O-].C(C)(C)(C)[NH3+]
Title of publication	Design and Evaluation of Salts betweenN-Trityl Amino Acid andtert-Butylamine as Inclusion Crystals of Alcohols
Authors of publication	Megumi, Ken; Nadiah Binti Mohd Arif, Fara; Matsumoto, Shoji; Akazome, Motohiro
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5680
a	5.837 ± 0.003 Å
b	14.312 ± 0.006 Å
c	22.631 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1890.6 ± 1.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1088
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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
179605 (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 4/50/69.	4506963.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506963.cif
71906	2013-01-21	cif/ Adding structures of 4506961, 4506962, 4506963, 4506964, 4506965, 4506966, 4506967, 4506968, 4506969, 4506970 via cif-deposit CGI script.	4506963.cif