Crystallography Open Database

Information card for entry 1504700

Preview

Coordinates	1504700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H51 N7 O20
Calculated formula	C49 H50.384 N7 O20
SMILES	O=C1N2CC[NH+](CCN3C(=O)c4cc5C(=O)N(CC[NH+](CCN6C(=O)c7cc1c(cc7C6=O)C2=O)C)C(=O)c5cc4C3=O)C.[O-]C(=O)c1cc(ccc1)C(=O)[O-].O=C(O)c1cc(ccc1)C(=O)O.O=CN(C)C.O.O.O
Title of publication	Cyclophane capsule motifs with side pockets.
Authors of publication	Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2677 - 2680
a	19.8342 ± 0.0009 Å
b	12.1501 ± 0.0006 Å
c	19.4378 ± 0.0009 Å
α	90°
β	90.566 ± 0.001°
γ	90°
Cell volume	4684 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504700.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504700.cif
42297	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504696, 1504697, 1504698, 1504699, 1504700 via cif-deposit CGI script.	1504700.cif