Crystallography Open Database

Information card for entry 7157499

Preview

Coordinates	7157499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 N O7
Calculated formula	C30 H29 N O7
SMILES	O(c1c(OC)cc2c(CCn3c(c(c(c4ccccc4)c23)C(=O)OC)c2cc(OC)c(O)c(OC)c2)c1)C
Title of publication	FeCl<sub>2</sub> catalyzed direct modification of dihydropyrrolo[2,1-a]isoquinolines with phenols.
Authors of publication	Cui, Hai-Lei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	21
Pages of publication	4085 - 4089
a	11.695 ± 0.0005 Å
b	14.5145 ± 0.0005 Å
c	15.6982 ± 0.0007 Å
α	90°
β	107.486 ± 0.005°
γ	90°
Cell volume	2541.59 ± 0.19 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
252928 (current)	2020-06-05	cif/ Updating files of 7157499 Original log message: Adding full bibliography for 7157499.cif.	7157499.cif
251980	2020-05-12	cif/ Adding structures of 7157499 via cif-deposit CGI script.	7157499.cif