Crystallography Open Database

Information card for entry 7157972

Preview

Coordinates	7157972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 O2
Calculated formula	C34 H26 O2
SMILES	Cc1ccc(cc1)C1=C(c2c(/C(O1)=C1/c3ccc(cc3C=C1c1ccccc1)CC)cccc2)C=O
Title of publication	Gold-catalyzed synthesis of 1<i>H</i>-isochromene-4-carbaldehydes <i>via</i> oxidative cascade cyclization.
Authors of publication	Emmaniel Raju, Chittala; Kadiyala, Veerabhushanam; Sreenivasulu, Gottam; Kumar, Perla Bharath; Sridhar, Balasubramanian; Karunakar, Galla V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	16
Pages of publication	3634 - 3643
a	12.1135 ± 0.0002 Å
b	20.9493 ± 0.0004 Å
c	10.1143 ± 0.0002 Å
α	90°
β	101.59 ± 0.03°
γ	90°
Cell volume	2514.4 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
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	0.105
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
264944 (current)	2021-05-05	cif/ Updating files of 7157972 Original log message: Adding full bibliography for 7157972.cif.	7157972.cif
263106	2021-03-18	cif/ Adding structures of 7157972 via cif-deposit CGI script.	7157972.cif