Crystallography Open Database

Information card for entry 7241268

Preview

Coordinates	7241268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl E-2-cyano-3-(8?-dimethylamino-4?-dimethylammonio-naphthalen-1?-yl)-2-prop-enoate chloride
Formula	C19 H23 Cl N3 O2.5
Calculated formula	C19 H23 Cl N3 O2.5
SMILES	[Cl-].O=C(OC)[C-](C1[N+](c2cccc3c([NH+](C)C)ccc1c23)(C)C)C#N.O
Title of publication	Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
Authors of publication	Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
Journal of publication	CrystEngComm
Year of publication	2020
a	48.2476 ± 0.0011 Å
b	22.8006 ± 0.0006 Å
c	6.6691 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	7336.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
256515 (current)	2020-09-18	cif/ Adding structures of 7241262, 7241263, 7241264, 7241265, 7241266, 7241267, 7241268, 7241269, 7241270 via cif-deposit CGI script.	7241268.cif