Crystallography Open Database

Information card for entry 2238685

Preview

Coordinates	2238685.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dimethyl 3,3'-(phenylmethylene)bis(1<i>H</i>-indole-2-carboxylate)
Formula	C27 H22 N2 O4
Calculated formula	C27 H22 N2 O4
SMILES	O(C(=O)c1[nH]c2c(c1C(c1c3ccccc3[nH]c1C(=O)OC)c1ccccc1)cccc2)C
Title of publication	Dimethyl 3,3'-(phenylmethylene)bis(1<i>H</i>-indole-2-carboxylate)
Authors of publication	Sun, Hong-Shun; Li, Yu-Long; Xu, Ning; Xu, Hong; Zhang, Ji-Dong
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1516
a	13.604 ± 0.003 Å
b	15.56 ± 0.003 Å
c	11.274 ± 0.002 Å
α	90°
β	112.66 ± 0.03°
γ	90°
Cell volume	2202.2 ± 0.9 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1213
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1809
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238685.cif
89644	2013-11-06	cif/ Adding structures of 2238685 via cif-deposit CGI script.	2238685.cif