Crystallography Open Database

Information card for entry 4031169

Preview

Coordinates	4031169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 I O2
Calculated formula	C17 H15 I O2
SMILES	Ic1ccc(C(=O)CC2OCc3ccccc3C2)cc1
Title of publication	Organocatalytic, Enantioselective Synthesis of 1- and 3-Substituted Isochromans via Intramolecular Oxa-Michael Reaction of Alkoxyboronate: Synthesis of (+)-Sonepiprazole.
Authors of publication	Ravindra, Barnala; Maity, Sanjay; Das, Braja Gopal; Ghorai, Prasanta
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	14
Pages of publication	7008 - 7018
a	7.1 ± 0.0009 Å
b	13.5894 ± 0.0018 Å
c	15.327 ± 0.002 Å
α	90°
β	91.601 ± 0.005°
γ	90°
Cell volume	1478.2 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.671
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
152875 (current)	2015-08-05	cif/ Updating files of 4031169 Original log message: Adding full bibliography for 4031169.cif.	4031169.cif
140977	2015-07-08	cif/ Adding structures of 4031169 via cif-deposit CGI script.	4031169.cif