Crystallography Open Database

Information card for entry 4022169

Preview

Coordinates	4022169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H56 N4 O11
Calculated formula	C53 H56 N4 O11
SMILES	O1[C@]23[C@H](N(C(=O)[C@@H]3N(C(=O)[C@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.O1[C@@]23[C@@H](N(C(=O)[C@H]3N(C(=O)[C@@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.OC.O1[C@@]23[C@@H](N(C(=O)[C@H]3N(C(=O)[C@@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.O1[C@]23[C@H](N(C(=O)[C@@H]3N(C(=O)[C@H]2CC1=O)c1c(c(ccc1)C)C)Cc1ccccc1)CC(=O)C.OC
Title of publication	Complexity-Enhancing Acid-Promoted Rearrangement of Tricyclic Products of Tandem Ugi 4CC/Intramolecular Diels-Alder Reaction
Authors of publication	Alexei Ilyin; Volodymyr Kysil; Mikhail Krasavin; Irina Kurashvili; Alexandre V. Ivachtchenko
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	9544 - 9547
a	12.3013 ± 0.0017 Å
b	25.064 ± 0.004 Å
c	30.495 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	9402 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2863
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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
277840 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4022169.cif
178399	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/21.	4022169.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022169.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022169.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.	4022169.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.	4022169.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4022169.cif