Crystallography Open Database

Information card for entry 1546306

Preview

Coordinates	1546306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Br O2
Calculated formula	C11 H11 Br O2
SMILES	Brc1cc2c(O[C@H]3OC[C@H](C)[C@@H]23)cc1.Brc1cc2c(O[C@@H]3OC[C@@H](C)[C@H]23)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	13.0555 ± 0.0003 Å
b	9.4842 ± 0.0002 Å
c	8.191 ± 0.0002 Å
α	90°
β	94.6099 ± 0.0009°
γ	90°
Cell volume	1010.94 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
200751 (current)	2017-09-12	cif/ Updating files of 1546305, 1546306 Original log message: Adding full bibliography for 1546305--1546306.cif.	1546306.cif
197781	2017-06-14	cif/ Adding structures of 1546306 via cif-deposit CGI script.	1546306.cif