Crystallography Open Database

Information card for entry 4024830

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Structure parameters

Formula	C25 H23 N3 O
Calculated formula	C25 H23 N3 O
SMILES	c12ccccc1cc(c1ccccc1)n2/C(=N\c1ccccc1)N1CCOCC1
Title of publication	Efficient Regioselective Synthesis of Indole N-Carboximidamides and N-Carboximidoates by a Sequential Aza-Wittig/Ag(I)-Catalyzed Cyclization
Authors of publication	Nian-Yu Huang; Ming-Guo Liu; Ming-Wu Ding
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	6874 - 6877
a	9.833 ± 0.0005 Å
b	10.3533 ± 0.0005 Å
c	11.6066 ± 0.0006 Å
α	73.138 ± 0.001°
β	70.864 ± 0.001°
γ	74.552 ± 0.001°
Cell volume	1048.97 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0617
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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