Crystallography Open Database

Information card for entry 1504703

Preview

Coordinates	1504703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O2
Calculated formula	C12 H12 O2
SMILES	[C@@H]12c3cccc(c3C(=C)[C@H](CO2)O1)C
Title of publication	Photochemistry of allenyl salicylaldehydes.
Authors of publication	Birbaum, Frédéric; Neels, Antonia; Bochet, Christian G.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	15
Pages of publication	3175 - 3178
a	7.9458 ± 0.0006 Å
b	9.34 ± 0.0007 Å
c	12.556 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	931.83 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0388
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1504703.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504703.cif
42300	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504703, 1504704 via cif-deposit CGI script.	1504703.cif