Crystallography Open Database

Information card for entry 4029759

Preview

Coordinates	4029759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 N2 O3
Calculated formula	C24 H20 N2 O3
SMILES	C1(=O)C(=CC(=N\c2ccc(cc2)OC)/c2c1cccc2)Nc1ccc(cc1)OC
Title of publication	Variations in product in reactions of naphthoquinone with primary amines.
Authors of publication	Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2007
Journal volume	3
Journal issue	1
Pages of publication	10
a	11.7463 ± 0.0003 Å
b	9.5792 ± 0.0002 Å
c	17.6727 ± 0.0004 Å
α	90°
β	99.284 ± 0.002°
γ	90°
Cell volume	1962.49 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029759.cif
120281	2014-07-14	cif/ Adding structures of 4029759 via cif-deposit CGI script.	4029759.cif