Crystallography Open Database

Information card for entry 4029744

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Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	N(C1=CC(=O)c2c(cccc2)C1=O)Cc1cccnc1
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	4.3029 ± 0.0008 Å
b	12.249 ± 0.002 Å
c	23.927 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1261.1 ± 0.4 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	0.1538
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029744.cif
178476	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.	4029744.cif
120267	2014-07-14	cif/ Adding structures of 4029744 via cif-deposit CGI script.	4029744.cif