Crystallography Open Database

Information card for entry 1547101

Preview

Coordinates	1547101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl O3
Calculated formula	C11 H11 Cl O3
SMILES	Clc1cc([C@H]2C(=O)OC[C@@H]2C)c(O)cc1
Title of publication	Organocatalytic Enantioselective Michael-Acetalization-Reduction-Nef Reaction for a One-Pot Entry to the Functionalized Aflatoxin System. Total Synthesis of (-)- Dihydroaflatoxin D2 and (-)- and (+)-Microminutinin.
Authors of publication	Huang, Wei-Lun; Raja, Arun; Hong, Bor-Cherng; Lee, Gene-Hsiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3494 - 3497
a	6.1106 ± 0.0004 Å
b	9.3146 ± 0.0006 Å
c	18.416 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1048.2 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0413
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.301
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
200620 (current)	2017-09-12	cif/ Adding structures of 1547101 via cif-deposit CGI script.	1547101.cif