Crystallography Open Database

Information card for entry 1503267

Preview

Coordinates	1503267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107.5 H103.5 N10.5 O8.5
Calculated formula	C100 H88 N6 O6
SMILES	[O-]C1=C(c2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2)C(=O)C1=C1C=CC(=[N+](Cc2ccccc2)Cc2ccccc2)C=C1.O=C1NCc2c3c(c(CNC(=O)c4cc(cc(C(=O)NCc5c6c(c(CNC(=O)c7cc(cc1c7)C(C)(C)C)c1c5cccc1)cccc6)c4)C(C)(C)C)c1c2cccc1)cccc3
Title of publication	Using the rotaxane mechanical bond to enhance chemical reactivity.
Authors of publication	Baumes, Jeffrey M.; Murgu, Ivan; Oliver, Allen; Smith, Bradley D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4980 - 4983
a	10.9886 ± 0.0004 Å
b	14.9452 ± 0.0009 Å
c	15.3795 ± 0.0006 Å
α	110.42 ± 0.003°
β	108.303 ± 0.002°
γ	100.582 ± 0.003°
Cell volume	2121.73 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503267.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503267.cif
37144	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503267, 1503268, 1503269 via cif-deposit CGI script.	1503267.cif