Crystallography Open Database

Information card for entry 1502973

Preview

Coordinates	1502973.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-pyrazinyl MIDA boronate
Formula	C9 H10 B N3 O4
Calculated formula	C9 H10 B N3 O4
SMILES	O1[B]2(OC(=O)C[N]2(CC1=O)C)c1nccnc1
Title of publication	General method for synthesis of 2-heterocyclic N-methyliminodiacetic acid boronates.
Authors of publication	Dick, Graham R.; Knapp, David M.; Gillis, Eric P.; Burke, Martin D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2314 - 2317
a	6.437 ± 0.0005 Å
b	7.1968 ± 0.0006 Å
c	22.2006 ± 0.0017 Å
α	90°
β	91.305 ± 0.005°
γ	90°
Cell volume	1028.19 ± 0.14 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0459
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1502973.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502973.cif
36914	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502973 via cif-deposit CGI script.	1502973.cif