Crystallography Open Database

Information card for entry 1545087

Preview

Coordinates	1545087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N O
Calculated formula	C36 H31 N O
SMILES	O(c1c2c([C@H](c3ccccc3)[C@H]3N([C@@H](c4ccccc4)[C@H](c4c3cccc4)c3ccccc3)C2)ccc1)C.O(c1c2c([C@@H](c3ccccc3)[C@@H]3N([C@H](c4ccccc4)[C@@H](c4c3cccc4)c3ccccc3)C2)ccc1)C
Title of publication	Cascade C-H Annulation of Aldoximes with Alkynes Using O2 as the Sole Oxidant: One-Pot Access to Multisubstituted Protoberberine Skeletons.
Authors of publication	Tang, Junbin; Li, Shiqing; Liu, Zheng; Zhao, Yinsong; She, Zhijie; Kadam, Vilas D.; Gao, Ge; Lan, Jingbo; You, Jingsong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	604 - 607
a	11.0097 ± 0.0003 Å
b	13.4734 ± 0.0003 Å
c	18.182 ± 0.0004 Å
α	90°
β	97.777 ± 0.002°
γ	90°
Cell volume	2672.28 ± 0.11 Å³
Cell temperature	294.98 ± 0.11 K
Ambient diffraction temperature	294.98 ± 0.11 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	0.0635
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191391 (current)	2017-02-04	cif/ Updating files of 1545087 Original log message: Adding full bibliography for 1545087.cif.	1545087.cif
190749	2017-01-20	cif/ Adding structures of 1545087 via cif-deposit CGI script.	1545087.cif