Crystallography Open Database

Information card for entry 1556056

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Structure parameters

Formula	C17.5 H14 N2 O1.5
Calculated formula	C17.5 H14 N2 O1.5
SMILES	N12c3ccccc3C(=O)C1=Nc1ccccc1[C@@H]2C=C.OC
Title of publication	Catalytic Asymmetric Construction of the Tryptanthrin Skeleton via an Enantioselective Decarboxylative [4 + 2] Cyclization.
Authors of publication	Mei, Guang-Jian; Bian, Chen-Yu; Li, Guo-Hao; Xu, Shao-Li; Zheng, Wen-Qin; Shi, Feng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3219 - 3222
a	7.1969 ± 0.0002 Å
b	9.884 ± 0.0003 Å
c	38.6328 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2748.11 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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