Crystallography Open Database

Information card for entry 7131354

Preview

Coordinates	7131354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N2 O4
Calculated formula	C27 H24 N2 O4
SMILES	n1c2c3c(CC(c2c2c(c1NC=O)cccc2)c1cc(OC)c(OC)c(OC)c1)cccc3
Title of publication	A unified approach to benzo[<i>c</i>]phenanthridines <i>via</i> the cascade dual-annulation/formylation of 2-alkynyl/alkenylbenzonitriles.
Authors of publication	Verma, Shalini; Kumar, Manoj; Verma, Akhilesh K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	25
Pages of publication	3723 - 3726
a	7.9461 ± 0.0005 Å
b	11.7904 ± 0.0008 Å
c	12.9458 ± 0.0008 Å
α	72.328 ± 0.006°
β	81.715 ± 0.005°
γ	77.874 ± 0.006°
Cell volume	1125.63 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1762
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.0276
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7131354.cif
283055	2023-05-05	cif/ Updating files of 7131354 Original log message: Adding full bibliography for 7131354.cif.	7131354.cif
281221	2023-03-02	cif/ Adding structures of 7131354 via cif-deposit CGI script.	7131354.cif