Crystallography Open Database

Information card for entry 7159235

Preview

Coordinates	7159235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N5 O
Calculated formula	C16 H11 N5 O
SMILES	O=C1NC(=C(C#N)C#N)C(=C1C#N)c1ccc(N(C)C)cc1
Title of publication	A study of [2 + 2] cycloaddition-retroelectrocyclization in water: observation of substrate-driven transient-nanoreactor-induced new reactivity.
Authors of publication	Neethu, K. M.; Nag, Kritika; Dar, Arif Hassan; Bajaj, Ashima; Gopal, S. Arya; Gowri, Vijayendran; Nagpure, Mithilesh; Sartaliya, Shaifali; Sharma, Raina; Solanki, Arun Kumar; Ehesan Ali, Md; Muthukrishnan, Azhagumuthu; Jayamurugan, Govindasamy
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	14
Pages of publication	2922 - 2929
a	19.6578 ± 0.001 Å
b	7.7477 ± 0.0003 Å
c	20.2282 ± 0.0009 Å
α	90°
β	108.834 ± 0.006°
γ	90°
Cell volume	2915.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
283459 (current)	2023-05-05	cif/ Updating files of 7159235 Original log message: Adding full bibliography for 7159235.cif.	7159235.cif
281794	2023-03-10	cif/ Adding structures of 7159235 via cif-deposit CGI script.	7159235.cif