Crystallography Open Database

Information card for entry 2229454

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Structure parameters

Chemical name	<i>endo</i>-11-(Dibenzylamino)tetracyclo[5.4.0.0^3,10^.0^5,9^]undecane-8-one
Formula	C25 H21 N O
Calculated formula	C25 H21 N O
SMILES	O=C1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@H]3N(Cc3ccccc3)Cc3ccccc3)[C@H]1[C@@H]5[C@H]2C4.O=C1[C@H]2[C@@H]3[C@H]4[C@H]5[C@@H]([C@@H]3N(Cc3ccccc3)Cc3ccccc3)[C@@H]1[C@H]5[C@@H]2C4
Title of publication	<i>endo</i>-11-(Dibenzylamino)tetracyclo[5.4.0.0^3,10^.0^5,9^]undecane-8-one
Authors of publication	Karpoormath, Rajshekhar; Govender, Patrick; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	o619
a	6.6117 ± 0.0003 Å
b	16.4344 ± 0.0007 Å
c	17.2331 ± 0.0008 Å
α	90°
β	97.1 ± 0.002°
γ	90°
Cell volume	1858.18 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1723
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181215 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/94.	2229454.cif 2229454.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229454.cif 2229454.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229454.cif 2229454.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2229454.cif 2229454.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229454.cif 2229454.hkl
17966	2011-04-13	hkl/: adding the rest of Fobs files for the recent IUCr deposit.	2229454.cif 2229454.hkl
17511	2011-04-07	../uploads/cif-deposit/cod/cif Adding structures of 2229454 via cif-deposit CGI script.	2229454.cif