Crystallography Open Database

Information card for entry 4037741

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Structure parameters

Formula	C25 H28 N2 O5
Calculated formula	C25 H28 N2 O5
SMILES	O=C1N2C(c3cc(OC)c(OC)c(OC)c3C(=C2c2c1cccc2)C)C(=O)NC(C)(C)C
Title of publication	Diversity-Oriented Synthesis of Highly Fluorescent Fused-isoquinolines for Specific Subcellular Localization.
Authors of publication	Amador-Sánchez, Yoarhy A; Aguilar-Granda, Andres; Flores-Cruz, Ricardo; González-Calderón, Davir; Orta, Cynthia; Rodríguez-Molina, Braulio; Jiménez-Sánchez, Arturo; Miranda, Luis D.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	9.9238 ± 0.0002 Å
b	18.8348 ± 0.0004 Å
c	25.339 ± 0.0005 Å
α	90°
β	100.574 ± 0.0011°
γ	90°
Cell volume	4655.76 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037741.cif
246210	2019-12-27	cif/ Adding structures of 4037741 via cif-deposit CGI script.	4037741.cif