Crystallography Open Database

Information card for entry 2105615

Preview

Coordinates	2105615.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	N-Acetyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
Formula	C22 H25 N O
Calculated formula	C22 H25 N O
SMILES	CC(=O)N1[C@H]([C@H]2CCC[C@@H]([C@H]1c1ccccc1)C2)c1ccccc1
Title of publication	Molecular structures and conformations of three 3-azabicyclononanes
Authors of publication	Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	5
Pages of publication	793 - 798
a	14.687 ± 0.001 Å
b	12.931 ± 0.001 Å
c	18.564 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3525.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0783
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for all reflections	0.1114
Weighted residual factors for significantly intense reflections	0.0994
Goodness-of-fit parameter for all reflections	0.885
Goodness-of-fit parameter for significantly intense reflections	1.035
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105615.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105615.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	2105615.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	2105615.cif
90933	2013-11-21	cif/ Adding structures of 2105614, 2105615, 2105616 via cif-deposit CGI script.	2105615.cif