Crystallography Open Database

Information card for entry 2023287

2023286 << 2023287 >> 2023288

Preview

Coordinates	2023287.cif
Original IUCr paper	HTML

Structure parameters

Common name	(1<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>)-5-(But-3-en-1-ynyl)-1,2-dihydroxy-3,4-isopropylidenedioxocycle-5-hexene
Chemical name	(3a<i>S</i>,4<i>R</i>,5<i>S</i>,7a<i>R</i>)-7-(But-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2<i>H</i>-1,3-benzodioxole-4,5-diol
Formula	C13 H16 O4
Calculated formula	C13 H16 O4
Title of publication	Synthesis, crystal structure and absolute configuration of (3aS,4R,5S,7aR)-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
Authors of publication	Peixoto de Abreu Lima, Alejandro; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1165 - 1169
a	17.4126 ± 0.0013 Å
b	5.0996 ± 0.0004 Å
c	14.9856 ± 0.0011 Å
α	90°
β	109.652 ± 0.002°
γ	90°
Cell volume	1253.17 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2344
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296788 (current)	2024-12-07	cif/ Updating files of 2023287 Original log message: Adding full bibliography for 2023287.cif.	2023287.cif
295463	2024-10-12	cif/ Adding structures of 2023287 via cif-deposit CGI script.	2023287.cif