Crystallography Open Database

Information card for entry 7152590

Preview

Coordinates	7152590.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sbudh01
Formula	C8 H11 N O5
Calculated formula	C8 H11 N O5
SMILES	O=C1NC(O)(C(=C1CO)CO)C(=O)C
Title of publication	Novel ring chemistry of vitamin B(6) with singlet oxygen and an activated ene: isolated products and identified intermediates suggesting an operable [3 + 2] cycloaddition.
Authors of publication	Samuel, David; Norrell, Kirsten; Hilmey, David G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	36
Pages of publication	7278 - 7281
a	8.157 ± 0.0006 Å
b	10.1367 ± 0.0007 Å
c	10.8698 ± 0.0008 Å
α	90°
β	101.185 ± 0.001°
γ	90°
Cell volume	881.7 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0954
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
180311 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/25.	7152590.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152590.cif
66578	2012-09-11	cif/ Adding structures of 7152590, 7152591 via cif-deposit CGI script.	7152590.cif