Crystallography Open Database

Information card for entry 7104661

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Structure parameters

Formula	C34 H29 N3 O4
Calculated formula	C34 H29 N3 O4
SMILES	O=C(Nc1cc2cc(OC)ccc2c2c1ccc1ccc3c(NC(=O)C)cc4cc(OC)ccc4c3c21)C.N#CC
Title of publication	First expeditious synthesis of 6,11-diamino-[6]carbohelicenes.
Authors of publication	Pieters, Grégory; Gaucher, Anne; Prim, Damien; Marrot, Jérôme
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	32
Pages of publication	4827 - 4828
a	9.4922 ± 0.0014 Å
b	11.5758 ± 0.0016 Å
c	13.586 ± 0.0018 Å
α	79.913 ± 0.007°
β	75.844 ± 0.007°
γ	73.56 ± 0.007°
Cell volume	1379.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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