Crystallography Open Database

Information card for entry 1508887

Preview

Coordinates	1508887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 O5 S
Calculated formula	C21 H20 O5 S
SMILES	S(=O)(=O)(CC1OC2=C(c3c1ccc(OC)c3)C(=O)CCC2)c1ccccc1
Title of publication	Synthesis of Benzopyrans by Pd(II)- or Ru(II)-Catalyzed C-H Alkenylation of 2-Aryl-3-hydroxy-2-cyclohexenones.
Authors of publication	Reddy Chidipudi, Suresh; Wieczysty, Martin D.; Khan, Imtiaz; Lam, Hon Wai
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	570 - 573
a	8.1107 ± 0.0002 Å
b	11.3209 ± 0.0003 Å
c	11.3866 ± 0.0003 Å
α	108.914 ± 0.002°
β	101.259 ± 0.002°
γ	104.447 ± 0.002°
Cell volume	913.25 ± 0.05 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0386
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1508887.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508887.cif
74035	2013-02-21	cif/ Adding structures of 1508887 via cif-deposit CGI script.	1508887.cif