Crystallography Open Database

Information card for entry 1507143

Preview

Coordinates	1507143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 Cl3 N3 O5
Calculated formula	C35 H26 Cl3 N3 O5
SMILES	Clc1c(C2Oc3c4c(oc(=O)c3C=C2c2c3ccccc3ncc2)cc(N(C)C)cc4)c(=O)oc2c1ccc(N(C)C)c2.ClCCl
Title of publication	One-Pot Synthesis of Pyranocoumarins via Microwave-Assisted Pseudo Multicomponent Reactions and Their Molecular Switching Properties.
Authors of publication	Li, Kuan-Ting; Lin, Yong-Bo; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1190 - 1193
a	12.3607 ± 0.0006 Å
b	19.4377 ± 0.0006 Å
c	14.5501 ± 0.0006 Å
α	90°
β	114.803 ± 0.005°
γ	90°
Cell volume	3173.4 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
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	0.1362
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507143.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507143.cif
51875	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507143 via cif-deposit CGI script.	1507143.cif