Crystallography Open Database

Information card for entry 7127839

Preview

Coordinates	7127839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N O2
Calculated formula	C20 H15 N O2
SMILES	O=C1n2c(c(C(=O)C)c(c2c2c1cccc2)c1ccccc1)C
Title of publication	Iron-catalyzed intramolecular acyl nitrene/alkyne metalation for the synthesis of pyrrolo[2,1-a]isoindol-5-ones.
Authors of publication	Lai, Xiaojing; Liu, Jin-Biao; Wang, Yu-Chao; Qiu, Guanyinsheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	16
Pages of publication	2077 - 2080
a	8.094 ± 0.0003 Å
b	17.4703 ± 0.0008 Å
c	11.2484 ± 0.0005 Å
α	90°
β	99.299 ± 0.004°
γ	90°
Cell volume	1569.67 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0514
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
262483 (current)	2021-03-05	cif/ Updating files of 7127839, 7127840 Original log message: Adding full bibliography for 7127839--7127840.cif.	7127839.cif
261173	2021-01-24	cif/ Adding structures of 7127839, 7127840 via cif-deposit CGI script.	7127839.cif