Crystallography Open Database

Information card for entry 4517383

Preview

Coordinates	4517383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Br2 O4
Calculated formula	C31 H26 Br2 O4
SMILES	Brc1c2OC3(Oc4c([C@@H](C3)c3ccc(OC)cc3)cccc4Br)C[C@@H](c3ccc(OC)cc3)c2ccc1
Title of publication	Catalyst-Controlled Chemodivergent Synthesis of Spirochromans from Diarylideneacetones and Organoboronic Acids
Authors of publication	Liu, Na; Zhu, Wanjiang; Yao, Jian; Yin, Long; Lu, Tao; Dou, Xiaowei
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	4
Pages of publication	2596 - 2602
a	9.6286 ± 0.0003 Å
b	10.7523 ± 0.0003 Å
c	25.4679 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2636.68 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0455
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
256991 (current)	2020-10-04	cif/ Updating files of 4517383, 4517384, 4517385 Original log message: Adding full bibliography for 4517383--4517385.cif.	4517383.cif
248690	2020-03-04	cif/ Updating files of 4517383, 4517384, 4517385 Original log message: Adding full bibliography for 4517383--4517385.cif.	4517383.cif
247913	2020-02-07	cif/ Adding structures of 4517383 via cif-deposit CGI script.	4517383.cif