Crystallography Open Database

Information card for entry 7101184

Preview

Coordinates	7101184.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C41 H73 N3 O9
Calculated formula	C41 H73 N3 O9
SMILES	[C@@H]12[C@@H](C[C@H]3C[C@@H](CC[C@]3(C)[C@H]1C[C@@H]([C@]1(C)[C@H](CC[C@@H]21)[C@H](C)CCC(=O)OC)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CO
Title of publication	The "triamino-analogue" of methyl allocholate; a rigid, functionalised scaffold for supramolecular chemistry
Authors of publication	Bhattarai, Khadga M.; del Amo, Vicente; Magro, Germinal; Sisson, Adam L.; Joos, Jean-Baptiste; Charmant, Jonathan P. H.; Kantacha, Anob; Davis, Anthony P.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2006
Journal issue	22
Pages of publication	2335 - 2337
a	27.007 ± 0.004 Å
b	27.007 ± 0.004 Å
c	11.473 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	7247 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.1262
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277870 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	7101184.cif
208978	2018-07-11	cif/7/10/ Updating bibliography in entries 7100010, 7100014, 7100015, 7101146, 7101177, 7101178, 7101179, 7101180, 7101184, 7101213, 7101214, 7101240, 7101241, 7101244, 7101245, 7101246, 7101247, 7101248, 7101281, 7101282, 7101283, 7101284.	7101184.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7101184.cif
180113	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/11.	7101184.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101184.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101184.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101184.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7101184.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101184.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101184.cif