Crystallography Open Database

Information card for entry 4022757

Preview

Coordinates	4022757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	12-bromo-14-chloro-7,7-dimethyl-6,7,7a,8,14b,17-hexahydro-5H-benzo[5,6] pyrrolizino[2,1-c]naphtho[2,3-h]quinoline-5,17-dione
Formula	C28 H20 Br Cl N2 O2
Calculated formula	C28 H20 Br Cl N2 O2
SMILES	Brc1cc2c(Cl)c3n(C[C@H]4C(Nc5c(ccc6C(=O)c7ccccc7C(=O)c56)[C@@H]34)(C)C)c2cc1.Brc1cc2c(Cl)c3n(C[C@@H]4C(Nc5c(ccc6C(=O)c7ccccc7C(=O)c56)[C@H]34)(C)C)c2cc1
Title of publication	A New Entry to Polycyclic Indole Derivatives via Intramolecular Imino Diels-Alder Reaction: Observation of Unexpected Reaction
Authors of publication	Vikram Gaddam; Rajagopal Nagarajan
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	3573 - 3576
a	21.701 ± 0.007 Å
b	13.626 ± 0.005 Å
c	7.846 ± 0.003 Å
α	90°
β	98.523 ± 0.006°
γ	90°
Cell volume	2294.2 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1124
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
178406 (current)	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 4/02/27.	4022757.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022757.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022757.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.	4022757.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.	4022757.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022757.cif