Crystallography Open Database

Information card for entry 7245398

Preview

Coordinates	7245398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O6
Calculated formula	C19 H20 N2 O6
SMILES	C1(=O)[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@]1(C[C@]([C@@H]2O1)(NC(=O)C)O)C(=O)C.C1(=O)[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@]1(C[C@@]([C@H]2O1)(NC(=O)C)O)C(=O)C
Title of publication	A direct Diels–Alder reaction of chitin derived 3-acetamido-5-acetylfuran
Authors of publication	Pereira, Juliana G.; Ravasco, João M. J. M.; Vale, João R.; Queda, Fausto; Gomes, Rafael F. A.
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	18
Pages of publication	7131 - 7136
a	6.4061 ± 0.0014 Å
b	11.99 ± 0.003 Å
c	12.381 ± 0.003 Å
α	96.571 ± 0.008°
β	104.937 ± 0.006°
γ	105.103 ± 0.005°
Cell volume	870.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.165
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
278435 (current)	2022-10-07	cif/ Updating files of 7245398 Original log message: Adding full bibliography for 7245398.cif.	7245398.cif
277519	2022-09-01	cif/ Adding structures of 7245398 via cif-deposit CGI script.	7245398.cif