Crystallography Open Database

Information card for entry 4028972

Preview

Coordinates	4028972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O3
Calculated formula	C17 H14 N2 O3
SMILES	O=C(OCC)c1[nH]c2c(c1C(=O)c1ccccn1)cccc2
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	13.8909 ± 0.0009 Å
b	7.4062 ± 0.0007 Å
c	14.4885 ± 0.001 Å
α	90°
β	97.241 ± 0.007°
γ	90°
Cell volume	1478.7 ± 0.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.2083
Weighted residual factors for all reflections included in the refinement	0.2296
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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