Crystallography Open Database

Information card for entry 7132977

Preview

Coordinates	7132977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O3
Calculated formula	C16 H13 N O3
SMILES	C(=O)(Oc1c(ccc(c1)C)C#N)c1ccc(cc1)OC
Title of publication	Metal- and solvent-free domino reaction of 2-isocyanophenol esters to benzoxazines: long-range 1,5-acyl migration on 1,4-diazabutatriene.
Authors of publication	Akbari, Alireza; Khosravi, Hormoz; Bauer, Felix; Rominger, Frank; Breit, Bernhard; Balalaie, Saeed
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	41
Pages of publication	5451 - 5454
a	6.7066 ± 0.0007 Å
b	8.7863 ± 0.0009 Å
c	12.6844 ± 0.0013 Å
α	100.298 ± 0.002°
β	96.3058 ± 0.0019°
γ	111.389 ± 0.0018°
Cell volume	672.14 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.086
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
292777 (current)	2024-07-05	cif/ Updating files of 7132976, 7132977 Original log message: Adding full bibliography for 7132976--7132977.cif.	7132977.cif
291334	2024-04-24	cif/ Adding structures of 7132976, 7132977 via cif-deposit CGI script.	7132977.cif