Crystallography Open Database

Information card for entry 7157753

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Structure parameters

Formula	C21 H19 Cl N2 O3
Calculated formula	C21 H19 Cl N2 O3
SMILES	Clc1ccc(cc1)C(NC(=O)c1ccccc1)C1C(=O)ON(C=1C)CC=C
Title of publication	<i>N</i>-Allylation <i>versus C</i>-allylation of intermediates from aza-Michael adducts of arylideneisoxazol-5-ones.
Authors of publication	Wan, Shu-Hao; Li, Xuan-An; Liu, Yi-Hung; Liu, Shiuh-Tzung
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	46
Pages of publication	9516 - 9525
a	22.788 ± 0.004 Å
b	9.824 ± 0.001 Å
c	19.984 ± 0.004 Å
α	90°
β	123.49 ± 0.03°
γ	90°
Cell volume	3731.1 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0784
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157753.cif
260812	2021-01-07	cif/ Updating files of 7157751, 7157752, 7157753 Original log message: Adding full bibliography for 7157751--7157753.cif.	7157753.cif
259442	2020-12-02	cif/ Adding structures of 7157751, 7157752, 7157753 via cif-deposit CGI script.	7157753.cif