Crystallography Open Database

Information card for entry 1557750

Preview

Coordinates	1557750.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-2-(4-(tert-butyl)phenyl)-2-methylchroman-4-one
Formula	C20 H22 O2
Calculated formula	C20 H22 O2
SMILES	O=C1c2c(O[C@](C1)(C)c1ccc(cc1)C(C)(C)C)cccc2
Title of publication	Catalytic enantioselective synthesis of tetrasubstituted chromanones via palladium-catalyzed asymmetric conjugate arylation using chiral pyridine-dihydroisoquinoline ligands
Authors of publication	Baek, Doohyun; Ryu, Huijeong; Ryu, Ji Yeon; Lee, Junseong; Stoltz, Brian M.; Hong, Sukwon
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	18
Pages of publication	4602 - 4607
a	23.2747 ± 0.0004 Å
b	6.7781 ± 0.0001 Å
c	10.2443 ± 0.0002 Å
α	90°
β	91.9349 ± 0.0017°
γ	90°
Cell volume	1615.2 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
257389 (current)	2020-10-06	cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif.	1557750.cif
252740	2020-06-05	cif/ Updating files of 1557749, 1557750 Original log message: Adding full bibliography for 1557749--1557750.cif.	1557750.cif
250473	2020-04-08	cif/ Adding structures of 1557749, 1557750 via cif-deposit CGI script.	1557750.cif