Crystallography Open Database

Information card for entry 1555554

Preview

Coordinates	1555554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O6 S2
Calculated formula	C28 H24 O6 S2
SMILES	s1c(c2ccccc2)c(c(c1C=O)C)C(=O)OC.s1c(c2ccccc2)c(c(c1C=O)C)C(=O)OC
Title of publication	Access to Thiophene and 1H-Pyrrole via Amine-Initiated (3 + 2) Annulation and Aromatization Cascade Reaction of β'-Acetoxy Allenoate and 1,2-Bisnucleophile.
Authors of publication	Ni, Chunjie; Wang, MingLi; Tong, Xiaofeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	2240 - 2243
a	16.268 ± 0.003 Å
b	7.4469 ± 0.0012 Å
c	22.374 ± 0.004 Å
α	90°
β	110.413 ± 0.003°
γ	90°
Cell volume	2540.3 ± 0.8 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.0681
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
238890 (current)	2019-11-24	cif/ Adding structures of 1555554 via cif-deposit CGI script.	1555554.cif