Crystallography Open Database

Information card for entry 4034434

Preview

Coordinates	4034434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	O(C)c1ccc2C(OC(=O)Cc2c1OC)c1ccc(OC)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	12.6139 ± 0.0009 Å
b	14.2691 ± 0.001 Å
c	9.0436 ± 0.0007 Å
α	90°
β	104.041 ± 0.001°
γ	90°
Cell volume	1579.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1402
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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