Crystallography Open Database

Information card for entry 7159566

Preview

Coordinates	7159566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Cl O2
Calculated formula	C19 H15 Cl O2
SMILES	c1c(ccc2c1C(=C)C(=C2)CC(=O)c1ccc(cc1)OC)Cl
Title of publication	Dual gold-catalyzed regioselective synthesis of benzofulvenes <i>via</i> 5-<i>endo dig</i> cyclization.
Authors of publication	Sreenivasulu, Gottam; Sridhar, Balasubramanian; Karunakar, Galla V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	38
Pages of publication	7799 - 7807
a	16.4838 ± 0.0004 Å
b	11.3226 ± 0.0003 Å
c	8.5334 ± 0.0002 Å
α	90°
β	98.046 ± 0.001°
γ	90°
Cell volume	1576.99 ± 0.07 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0953
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
286806 (current)	2023-10-06	cif/ Updating files of 7159566 Original log message: Adding full bibliography for 7159566.cif.	7159566.cif
286257	2023-09-07	cif/ Adding structures of 7159566 via cif-deposit CGI script.	7159566.cif