Crystallography Open Database

Information card for entry 1546993

Preview

Coordinates	1546993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 O2
Calculated formula	C24 H18 O2
SMILES	c1ccccc1C1=CC(=O)[C@]2([C@]1(C)Oc1ccccc21)c1ccccc1.c1ccccc1C1=CC(=O)[C@@]2([C@@]1(C)Oc1ccccc21)c1ccccc1
Title of publication	From Simple to Complex: Rhodium(III)-Catalyzed C-C Bond Cleavage and C-H Bond Functionalization for the Synthesis of 3a,8b-Dihydro-1H-cyclopenta[b]benzofuran-1-ones.
Authors of publication	Guo, Guiyu; Wan, Saihong; Si, Xiaodong; Jiang, Qijian; Jia, Yuanyuan; Yang, Luo; Zhou, Wang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5026 - 5029
a	10.697 ± 0.007 Å
b	9.083 ± 0.006 Å
c	35.93 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3491 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
202785 (current)	2017-11-07	cif/ Updating files of 1546992, 1546993, 1546994 Original log message: Adding full bibliography for 1546992--1546994.cif.	1546993.cif
200500	2017-09-12	cif/ Adding structures of 1546993 via cif-deposit CGI script.	1546993.cif