Crystallography Open Database

Information card for entry 4517385

Preview

Coordinates	4517385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H42 O2 P2
Calculated formula	C53 H42 O2 P2
SMILES	P(c1c2OC3(Oc4c(P(c5ccccc5)c5ccccc5)cccc4[C@@H](C3)c3ccccc3)C[C@@H](c3ccccc3)c2ccc1)(c1ccccc1)c1ccccc1
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	8.89 ± 0.0004 Å
b	21.1643 ± 0.0011 Å
c	11.0358 ± 0.0005 Å
α	90°
β	104.694 ± 0.002°
γ	90°
Cell volume	2008.48 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4517385.cif
248690	2020-03-04	cif/ Updating files of 4517383, 4517384, 4517385 Original log message: Adding full bibliography for 4517383--4517385.cif.	4517385.cif
247915	2020-02-07	cif/ Adding structures of 4517385 via cif-deposit CGI script.	4517385.cif