Crystallography Open Database

Information card for entry 7127840

Preview

Coordinates	7127840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 N O2
Calculated formula	C25 H17 N O2
SMILES	O=C1n2c(c(c(c2C)C(=O)c2ccccc2)c2ccccc2)c2c1cccc2
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	6.7666 ± 0.0006 Å
b	8.5442 ± 0.0005 Å
c	16.8887 ± 0.0012 Å
α	98.888 ± 0.005°
β	91.797 ± 0.006°
γ	103.272 ± 0.006°
Cell volume	936.66 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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.	7127840.cif
261173	2021-01-24	cif/ Adding structures of 7127839, 7127840 via cif-deposit CGI script.	7127840.cif