Crystallography Open Database

Information card for entry 4028971

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Structure parameters

Formula	C16 H12 N2 O3
Calculated formula	C16 H12 N2 O3
SMILES	O(C(=O)c1[nH]c2c(c1C(=O)c1cccnc1)cccc2)C
Title of publication	Total synthesis of ellipticine quinones, olivacine, and calothrixin B.
Authors of publication	Ramkumar, Nagarajan; Nagarajan, Rajagopal
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	736 - 741
a	5.8881 ± 0.0007 Å
b	13.3081 ± 0.0017 Å
c	16.604 ± 0.002 Å
α	90°
β	95.657 ± 0.011°
γ	90°
Cell volume	1294.7 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0611
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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.	4028971.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4028971.cif
104252	2014-03-10	cif/ Adding structures of 4028971 via cif-deposit CGI script.	4028971.cif