Crystallography Open Database

Information card for entry 7207946

7207945 << 7207946 >> 7207947

Preview

Coordinates	7207946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl N O
Calculated formula	C25 H22 Cl N O
SMILES	Clc1ccc([C@H](N[C@@H](C)c2ccccc2)c2c(O)ccc3ccccc23)cc1
Title of publication	Investigation on the weak interactions assembling the crystal structures of Betti bases
Authors of publication	Cardellicchio, Cosimo; Capozzi, Maria Annunziata M.; Alvarez-Larena, Angel; Piniella, Joan F.; Capitelli, Francesco
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	3972
a	10.6982 ± 0.0008 Å
b	12.1633 ± 0.0009 Å
c	15.7632 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2051.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180410 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/79.	7207946.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207946.cif
60400	2012-06-14	cif/ Adding structures of 7207945, 7207946, 7207947, 7207948, 7207949, 7207950, 7207951 via cif-deposit CGI script.	7207946.cif