Crystallography Open Database

Information card for entry 1519474

1519473 << 1519474 >> 1519475

Preview

Coordinates	1519474.cif

Structure parameters

Formula	C32 H40 N2 O8
Calculated formula	C32 H40 N2 O8
SMILES	O(C(=O)C[C@]1(N2[C@@H](N(Cc3ccccc3)C[C@H]2c2ccccc2)[C@@H](C(=O)OCC)[C@@H]1C(=O)OCC)C(=O)OCC)CC
Title of publication	C32H40N2O8
Authors of publication	Jones, Ray C.F.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	941
a	19.403 ± 0.002 Å
b	8.9915 ± 0.0011 Å
c	17.855 ± 0.002 Å
α	90°
β	93.313 ± 0.004°
γ	90°
Cell volume	3109.8 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.2782
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
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.	1519474.cif
136030	2015-05-11	cif/ Adding structures of 1519474 via cif-deposit CGI script.	1519474.cif