Crystallography Open Database

Information card for entry 7248000

Preview

Coordinates	7248000.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxy-1-(4-hydroxyphenyl)-2-methylpropan-1-one
Formula	C10 H12 O3
Calculated formula	C10 H12 O3
SMILES	c1(ccc(cc1)C(=O)C(C)(C)O)O
Title of publication	Photoinduced arylative formal 4-endo-dig cyclization of propargyl alcohols/amines to access strained heterocycles
Authors of publication	Venka Reddy, Pammi; Nagireddy, Attunuri; Nanubolu, Jagadeesh Babu; Sridhar Reddy, Maddi
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	5
Pages of publication	2705 - 2711
a	8.8036 ± 0.0002 Å
b	21.7067 ± 0.0004 Å
c	9.8524 ± 0.0002 Å
α	90°
β	95.1478 ± 0.0008°
γ	90°
Cell volume	1875.17 ± 0.07 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
290998 (current)	2024-04-05	cif/ Updating files of 7247999, 7248000 Original log message: Adding full bibliography for 7247999--7248000.cif.	7248000.cif
289027	2024-01-11	cif/ Adding structures of 7247999, 7248000 via cif-deposit CGI script.	7248000.cif