Crystallography Open Database

Information card for entry 4032453

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Structure parameters

Formula	C27 H20 Cl N O4
Calculated formula	C27 H20 Cl N O4
SMILES	Clc1ccc(/C=C/[C@H]2[C@@H](c3c4c(n(c3)C)cccc4)C(=O)Oc3cc4OCOc4cc23)cc1
Title of publication	Asymmetric Synthesis of cis-3,4-Dihydrocoumarins via [4+2] Cycloadditions Catalyzed by Amidine-Derivatives.
Authors of publication	Jin, Jing-Hai; Li, Xiang-Yu; Luo, Xiaoyan; Fossey, John Stephen; Deng, Wei-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	6.8177 ± 0.0008 Å
b	17.185 ± 0.002 Å
c	19.121 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2240.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0586
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1093
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

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032453.cif
195884	2017-05-02	cif/ Adding structures of 4032453 via cif-deposit CGI script.	4032453.cif