Crystallography Open Database

Information card for entry 1508214

Preview

Coordinates	1508214.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diboronates
Chemical name	(2R)-6,9-dimethyl-2,4-diphenylbenzo[j]-8-aza-1,3,5,2,4-trioxadiboraciclo undec-8-ene
Formula	C23 H23 B2 N O3
Calculated formula	C23 H23 B2 N O3
SMILES	O1B(O[C@@H](C[N]2=C(c3c(O[B@@]12c1ccccc1)cccc3)C)C)c1ccccc1
Title of publication	Synthesis, characterization and X-ray studies of new six-seven membered rings [4.5.0] heterobicyclic system of monomeric boronates
Authors of publication	Riveraa, Jose Maria; Mendeza, Enrique; Colorado-Peraltab, Raul; Rinconc, Susana; Farfanb, Norberto; Santillan, Rosa
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	390
Pages of publication	26 - 32
a	8.2208 ± 0.0003 Å
b	14.6103 ± 0.0006 Å
c	17.4739 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2098.76 ± 0.15 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	0.1191
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
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.	1508214.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508214.cif
62760	2012-07-09	cif/ Adding structures of 1508214 via cif-deposit CGI script.	1508214.cif