Crystallography Open Database

Information card for entry 4514369

Preview

Coordinates	4514369.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3aR,7aR)-3-((z)-4-Chlorobenzylidene)-7a-methyl-2,3,3a,7a-tetrahydrobenzofuran-5(4H)-one
Formula	C16 H15 Cl O2
Calculated formula	C16 H15 Cl O2
SMILES	c1(ccc(cc1)/C=C1\CO[C@@]2([C@H]1CC(=O)C=C2)C)Cl
Title of publication	Rhodium-Catalyzed Highly Regio- and Enantioselective Reductive Cyclization of Alkyne-Tethered Cyclohexadienones
Authors of publication	Gollapelli, Krishna Kumar; Donikela, Sangeetha; Manjula, Nemali; Chegondi, Rambabu
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1440
a	6.78 ± 0.0006 Å
b	10.4553 ± 0.0009 Å
c	18.9129 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1340.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.254
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
206130 (current)	2018-02-04	cif/ Updating files of 4514369 Original log message: Adding full bibliography for 4514369.cif.	4514369.cif
205573	2018-01-25	cif/ Adding structures of 4514369 via cif-deposit CGI script.	4514369.cif