Crystallography Open Database

Information card for entry 8000161

Preview

Coordinates	8000161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N3 O3
Calculated formula	C30 H25 N3 O3
SMILES	O=C1N(C(=O)N(C(=O)C21[C@@H](c1c(N[C@@H]2c2ccccc2)ccc2ccccc12)c1ccccc1)C)C.O=C1N(C(=O)N(C(=O)C21[C@H](c1c(N[C@H]2c2ccccc2)ccc2ccccc12)c1ccccc1)C)C
Title of publication	Unexpected Spiro-benzoquinolines in the Reaction of N-(Arylidene)naphthalen-2-amine, Arylaldehyde, and 1,3-Dimethylbarbituric Acid in Water
Authors of publication	Wang, Xiang-Shan; Zhang, Mei-Mei; Jiang, Hong; Yao, Chang-Sheng; Tu, Shu-Jiang
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	3
Pages of publication	450
a	15.8386 ± 0.0016 Å
b	8.5314 ± 0.0008 Å
c	17.3856 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2349.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000161.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000161.cif
94302	2014-01-22	cif/ Adding structures of 8000161 via cif-deposit CGI script.	8000161.cif