Crystallography Open Database

Information card for entry 2227943

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Structure parameters

Chemical name	11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo [5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
Formula	C20 H22 F N O
Calculated formula	C20 H22 F N O
SMILES	c1(cc(ccc1)CCN(C)[C@H]1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@H]1[C@@H](C4)[C@@H]3[C@@H]2C1=O)F.c1(cc(ccc1)CCN(C)[C@@H]1[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H](C4)[C@H]3[C@H]2C1=O)F
Title of publication	11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
Authors of publication	Banister, Samuel D.; Clegg, Jack K.; Hanani, Raphy; Kassiou, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	o2693
a	10.545 ± 0.0018 Å
b	10.98 ± 0.002 Å
c	13.822 ± 0.003 Å
α	90°
β	95.214 ± 0.008°
γ	90°
Cell volume	1593.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1556
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2419
Weighted residual factors for all reflections included in the refinement	0.2708
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181200 (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 2/22/79.	2227943.cif 2227943.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.	2227943.cif 2227943.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227943.cif 2227943.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.	2227943.cif 2227943.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227943.cif 2227943.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227943.cif 2227943.hkl
4980	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227943 via cif-deposit CGI script.	2227943.cif