Crystallography Open Database

Information card for entry 4034432

Preview

Coordinates	4034432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl2 O4
Calculated formula	C17 H14 Cl2 O4
SMILES	Clc1c(Cl)cc(C2OC(=O)Cc3c2cc(OC)c(OC)c3)cc1
Title of publication	Trifluoroacetic Anhydride Mediated One-Pot Synthesis of 1-Aryl Isochroman-3-ones via the Carboxy-Pictet-Spengler Reaction.
Authors of publication	Chang, Meng-Yang; Chen, Shin-Mei; Hsiao, Yu-Ting
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	18
Pages of publication	11687 - 11698
a	20.246 ± 0.002 Å
b	4.8365 ± 0.0005 Å
c	31.055 ± 0.003 Å
α	90°
β	90.496 ± 0.003°
γ	90°
Cell volume	3040.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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