Crystallography Open Database

Information card for entry 7062335

Preview

Coordinates	7062335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N4 O5
Calculated formula	C20 H20 N4 O5
SMILES	O(C(=O)c1c(N)c(c2ccc(n3ccc(N)nc3=O)ccc12)C(=O)OCC)CC
Title of publication	Azulene tethered N-aryl nucleobases: synthesis, morphology and biochemical evaluations
Authors of publication	Meher, Sagarika; Sharma, Nagendra K.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	12
Pages of publication	5593 - 5597
a	6.893 ± 0.0001 Å
b	12.3968 ± 0.0002 Å
c	15.741 ± 0.0002 Å
α	99.503 ± 0.001°
β	93.061 ± 0.001°
γ	100.462 ± 0.001°
Cell volume	1299.74 ± 0.03 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 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	0.1022
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.0463
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

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