Crystallography Open Database

Information card for entry 1508661

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Structure parameters

Formula	C20 H22 O4 S
Calculated formula	C20 H22 O4 S
SMILES	s1cccc1C1=Cc2ccccc2O[C@H](OCCCC)[C@H]1C(=O)OC.s1cccc1C1=Cc2ccccc2O[C@@H](OCCCC)[C@@H]1C(=O)OC
Title of publication	Gold-catalyzed cyclizations of (o-alkynyl)phenoxyacrylates with external nucleophiles: regio- and stereoselective synthesis of functionalized benzo[b]oxepines.
Authors of publication	Liu, Jun; Liu, Yuanhong
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	4742 - 4745
a	11.455 ± 0.001 Å
b	9.7275 ± 0.0008 Å
c	16.9207 ± 0.0015 Å
α	90°
β	91.34 ± 0.002°
γ	90°
Cell volume	1884.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0767
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508661.cif
176729	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.	1508661.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508661.cif
72145	2013-01-21	cif/ Adding structures of 1508661 via cif-deposit CGI script.	1508661.cif