Crystallography Open Database

Information card for entry 1506681

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Structure parameters

Formula	C88 H76 Cl12 N6 O6
Calculated formula	C88 H76 Cl12 N6 O6
SMILES	ClC(Cl)Cl.O=C1N(c2ccc(c3ccc(c4ccc(N(CC)C(=O)c5cc6C(=O)N(c7ccc(c8ccc(cc8)c8ccc(N(C(=O)c9cc(C(=O)N(c%10ccc(cc%10)c%10ccc(c%11ccc(N(C(=O)c(c6)c5)CC)cc%11)cc%10)CC)cc1c9)CC)cc8)cc7)CC)cc4)cc3)cc2)CC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Triple helicate constructed by covalent bondings: crystal structure and effective synthesis based on propeller-like substructures.
Authors of publication	Tominaga, Masahide; Masu, Hyuma; Katagiri, Kosuke; Kato, Takako; Azumaya, Isao
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3785 - 3787
a	33.749 ± 0.012 Å
b	12.982 ± 0.005 Å
c	19.167 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	8398 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2229
Weighted residual factors for all reflections included in the refinement	0.2679
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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