Crystallography Open Database

Information card for entry 7128924

Preview

Coordinates	7128924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 B N4 O2
Calculated formula	C12 H15 B N4 O2
SMILES	O1C(c2c(cccc2)B1O)c1n(nnn1)C(C)(C)C
Title of publication	Sustainable Passerini-tetrazole three component reaction (PT-3CR): selective synthesis of oxaborol-tetrazoles.
Authors of publication	Singh, Akansha; Kumar, Ravindra
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	76
Pages of publication	9708 - 9711
a	8.123 ± 0.005 Å
b	8.21 ± 0.005 Å
c	10.595 ± 0.005 Å
α	100.833 ± 0.005°
β	110.172 ± 0.005°
γ	90.315 ± 0.005°
Cell volume	649.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0431
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
269631 (current)	2021-10-06	cif/ Updating files of 7128924 Original log message: Adding full bibliography for 7128924.cif.	7128924.cif
268365	2021-09-03	cif/ Adding structures of 7128924 via cif-deposit CGI script.	7128924.cif