Crystallography Open Database

Information card for entry 1546994

Preview

Coordinates	1546994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 O2
Calculated formula	C31 H24 O2
SMILES	O1c2ccccc2[C@]2(C(=O)C=C([C@@]12c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1.O1c2ccccc2[C@@]2(C(=O)C=C([C@]12c1ccc(cc1)C)c1ccc(cc1)C)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	9.6575 ± 0.001 Å
b	16.1093 ± 0.0016 Å
c	15.3346 ± 0.0016 Å
α	90°
β	103.579 ± 0.002°
γ	90°
Cell volume	2319 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0541
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1546994.cif
200501	2017-09-12	cif/ Adding structures of 1546994 via cif-deposit CGI script.	1546994.cif