Crystallography Open Database

Information card for entry 7159958

Preview

Coordinates	7159958.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(azidomethyl)-N9-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
Formula	C18 H14 N4 O3
Calculated formula	C18 H14 N4 O3
SMILES	o1c2c(c(cc1=O)CN=N#N)ccc1OCN(c3ccccc3)Cc21
Title of publication	Synthesis, characterization and photophysical studies of dual-emissive base-modified fluorescent nucleosides.
Authors of publication	Arora, Aditi; Kumar, Sumit; Kumar, Sandeep; Dua, Amita; Singh, Brajendra K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	24
Pages of publication	4922 - 4939
a	13.1867 ± 0.0006 Å
b	14.987 ± 0.0006 Å
c	8.0323 ± 0.0004 Å
α	90°
β	98.777 ± 0.004°
γ	90°
Cell volume	1568.83 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
293232 (current)	2024-07-05	cif/ Updating files of 7159958 Original log message: Adding full bibliography for 7159958.cif.	7159958.cif
292028	2024-05-25	cif/ Adding structures of 7159958 via cif-deposit CGI script.	7159958.cif