Crystallography Open Database

Information card for entry 1508913

Preview

Coordinates	1508913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br N2 O4
Calculated formula	C22 H17 Br N2 O4
SMILES	Brc1ccc(cc1)[C@@]12[C@@H](C(=C(N)O1)C#N)[C@@H]([C@@H](c1ccccc1)O2)C(=O)OCC.Brc1ccc(cc1)[C@]12[C@H](C(=C(N)O1)C#N)[C@H]([C@H](c1ccccc1)O2)C(=O)OCC
Title of publication	Highly Efficient Synthesis of 3a,6a-Dihydrofuro[2,3-b]furans via a Novel Bicyclization.
Authors of publication	Shu, Wen-Ming; Yang, Yan; Zhang, Dong-Xue; Wu, Liu-Ming; Zhu, Yan-Ping; Yin, Guo-Dong; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	456 - 459
a	10.877 ± 0.003 Å
b	9.556 ± 0.003 Å
c	19.596 ± 0.006 Å
α	90°
β	106.11°
γ	90°
Cell volume	1956.8 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0703
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1508913.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508913.cif
74055	2013-02-21	cif/ Adding structures of 1508913 via cif-deposit CGI script.	1508913.cif