Crystallography Open Database

Information card for entry 7159709

Preview

Coordinates	7159709.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-[(R)-Bromo(4-methylphenyl)methyl]isobenzofuran-1(3H)-one
Formula	C16 H13 Br O2
Calculated formula	C16 H13 Br O2
SMILES	Br[C@H](c1ccc(C)cc1)[C@H]1OC(=O)c2ccccc12
Title of publication	5-<i>exo</i>-Selective asymmetric bromolactonization of stilbenecarboxylic acids catalyzed by phenol-bearing chiral thiourea.
Authors of publication	Sugano, Masayuki; Inokuma, Tsubasa; Yamaoka, Yousuke; Yamada, Ken-Ichi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	9
Pages of publication	1765 - 1769
a	8.6773 ± 0.0001 Å
b	8.6773 ± 0.0001 Å
c	17.892 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1347.19 ± 0.04 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290276 (current)	2024-03-04	cif/ Updating files of 7159709 Original log message: Adding full bibliography for 7159709.cif.	7159709.cif
288209	2023-12-10	cif/ Adding structures of 7159709 via cif-deposit CGI script.	7159709.cif