Crystallography Open Database

Information card for entry 2311542

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Structure parameters

Chemical name	<i>cis</i>-1-Phenyl-8-(pyridin-2-ylmethyl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene
Formula	C26 H23 B N2 O2
Calculated formula	C26 H23 B N2 O2
SMILES	O1c2c(C[N]3(Cc4c(O[B]13c1ccccc1)cccc4)Cc1ncccc1)cccc2
Title of publication	Crystal structure of <i>cis</i>-1-phenyl-8-(pyridin-2-ylmeth-yl)dibenzo[1,2-<i>c</i>:2,1-<i>h</i>]-2,14-dioxa-8-aza-1-borabi-cyclo-[4.4.0]deca-3,8-diene.
Authors of publication	Ledesma, Gabriela; Signorella, Sandra; Back, Davi; Schulz Lang, Ernesto
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1917 - 1920
a	8.8803 ± 0.0007 Å
b	10.0871 ± 0.0008 Å
c	11.7586 ± 0.001 Å
α	97.298 ± 0.002°
β	98.464 ± 0.002°
γ	98.234 ± 0.002°
Cell volume	1019.21 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1478
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311542.cif
245968	2019-12-25	cif/ Adding structures of 2311542 via cif-deposit CGI script.	2311542.cif