Crystallography Open Database

Information card for entry 4035283

Preview

Coordinates	4035283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Cl N2
Calculated formula	C17 H11 Cl N2
SMILES	c12ccccc1c1c(c(c3ccccc3Cl)ncc1)[nH]2
Title of publication	Direct Biomimetic Synthesis of β-Carboline Alkaloids from Two Amino Acids.
Authors of publication	Wang, Zi-Xuan; Xiang, Jia-Chen; Cheng, Yan; Ma, Jin-Tian; Wu, Yan-Dong; Wu, An-Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	19
Pages of publication	12247 - 12254
a	28.146 ± 0.01 Å
b	28.146 ± 0.01 Å
c	9.275 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	6363 ± 6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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