Crystallography Open Database

Information card for entry 1506923

Preview

Coordinates	1506923.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-benzo-7,7-difluoro-1-(morpholin-4-yl)bicyclo[4.1.0]heptane
Formula	C15 H17 F2 N O
Calculated formula	C15 H17 F2 N O
SMILES	C1([C@]2([C@@H]1CCc1ccccc21)N1CCOCC1)(F)F.C1([C@@]2([C@H]1CCc1ccccc21)N1CCOCC1)(F)F
Title of publication	Synthesis and properties of gem-(difluorocyclopropyl)amine derivatives of bicyclo[n.1.0]alkanes.
Authors of publication	Nowak, Ireneusz; Cannon, John F.; Robins, Morris J.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	25
Pages of publication	4767 - 4770
a	9.6971 ± 0.0007 Å
b	15.91 ± 0.0017 Å
c	8.8887 ± 0.0012 Å
α	90°
β	107.646 ± 0.009°
γ	90°
Cell volume	1306.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0512
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506923.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506923.cif
51548	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506922, 1506923, 1506924, 1506925, 1506926 via cif-deposit CGI script.	1506923.cif