Crystallography Open Database

Information card for entry 2108793

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Structure parameters

Formula	C16 H19 N3 O2
Calculated formula	C16 H19 N3 O2
SMILES	N(/N=C/c1ccc(cc1)C(C)C)C(=O)c1ccncc1.O
Title of publication	Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone
Authors of publication	Meenatchi, Venkatasamy; Subramanian Siva; Meenakshisundaram, SP; Cheng, Liang
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	2
a	7.7498 ± 0.0004 Å
b	11.794 ± 0.0006 Å
c	17.2849 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1579.86 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
263112 (current)	2021-03-18	cif/ hkl/ Adding structures of 2108793 via cif-deposit CGI script.	2108793.cif 2108793.hkl