Crystallography Open Database

Information card for entry 7119993

7119992 << 7119993 >> 7119994

Preview

Coordinates	7119993.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-21
Formula	C21 H16 Cl2 O3
Calculated formula	C21 H16 Cl2 O3
SMILES	Clc1cc(Cl)c(cc1)/C=C/C[C@@H]1C(=C2\CCOC2=O)\Oc2ccccc12
Title of publication	Iridium-catalysed asymmetric allylic alkylation of benzofuran γ-lactones followed by heteroaromatic Cope rearrangement: study of an unusual reaction sequence.
Authors of publication	Bos, Maxence; Riguet, Emmanuel
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	36
Pages of publication	4997 - 5000
a	8.0715 ± 0.0002 Å
b	8.9946 ± 0.0002 Å
c	25.1406 ± 0.0006 Å
α	90 ± 0°
β	98.0371 ± 0.0008°
γ	90 ± 0°
Cell volume	1807.28 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7119993.cif
196289	2017-05-06	cif/ Updating files of 7119993, 7119994, 7119995, 7119996 Original log message: Adding full bibliography for 7119993--7119996.cif.	7119993.cif
195641	2017-04-21	cif/ Adding structures of 7119993, 7119994, 7119995, 7119996 via cif-deposit CGI script.	7119993.cif