Crystallography Open Database

Information card for entry 8103083

Preview

Coordinates	8103083.cif

Structure parameters

Chemical name	2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one
Formula	C22 H22 N2 O2
Calculated formula	C22 H22 N2 O2
SMILES	c1cc2C(=O)N([C@H]3[C@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1.c1cc2C(=O)N([C@@H]3[C@@H](N4Cc5c(C4=O)cccc5)CCCC3)Cc2cc1
Title of publication	Crystal structure of 2,2'-(cyclohexane-1,2-diyl)diisoindolin-1-one, C22H22N2O2
Authors of publication	Daocheng Xia; Jihuan Yao; Shuang Han; Shaofei Song; Fulin Zhou; Baohua Lv; Cuijin Pei; Weibin Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	119
a	11.7852 ± 0.0004 Å
b	10.1276 ± 0.0004 Å
c	15.4341 ± 0.0007 Å
α	90°
β	92.278 ± 0.004°
γ	90°
Cell volume	1840.69 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1115
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	0.879
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
176728 (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 8.	8103083.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103083.cif
28994	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103083 via cif-deposit CGI script.	8103083.cif