Crystallography Open Database

Information card for entry 1502155

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Structure parameters

Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	O=C1OC[C@@H](C1=C)[C@H](O)c1c2ccccc2ccc1
Title of publication	Stereoselective synthesis of β-(hydroxymethylaryl/alkyl)-α-methylene-γ-butyrolactones.
Authors of publication	Hodgson, David M.; Talbot, Eric P. A.; Clark, Barry P.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2594 - 2597
a	10.1029 ± 0.0002 Å
b	12.3851 ± 0.0002 Å
c	30.521 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3818.95 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502155.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.	1502155.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502155.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502155.cif
35472	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502155 via cif-deposit CGI script.	1502155.cif