Crystallography Open Database

Information card for entry 1546992

Preview

Coordinates	1546992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 O2
Calculated formula	C29 H20 O2
SMILES	O=C1C=C(c2ccccc2)[C@@]2(Oc3c([C@]12c1ccccc1)cccc3)c1ccccc1.O=C1C=C(c2ccccc2)[C@]2(Oc3c([C@@]12c1ccccc1)cccc3)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	19.2095 ± 0.0011 Å
b	8.4395 ± 0.0005 Å
c	27.5953 ± 0.0012 Å
α	90°
β	113.721 ± 0.003°
γ	90°
Cell volume	4095.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0687
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1546992.cif
200499	2017-09-12	cif/ Adding structures of 1546992 via cif-deposit CGI script.	1546992.cif