Crystallography Open Database

Information card for entry 1543331

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Structure parameters

Formula	C20 H18 Cl N O6
Calculated formula	C20 H18 Cl N O6
SMILES	Clc1cc2c(O[C@@H]3[C@](C2=O)([C@@H](C(=CC3)C(=O)OCC)C(=O)OCC)C#N)cc1
Title of publication	Asymmetric Roadmap to Diverse Polycyclic Benzopyrans via Phosphine-Catalyzed Enantioselective [4 + 2]-Annulation Reaction
Authors of publication	Danda, Adithi; Kesava-Reddy, Naredla; Golz, Christopher; Strohmann, Carsten; Kumar, Kamal
Journal of publication	Organic Letters
Year of publication	2016
a	7.4088 ± 0.0002 Å
b	12.5634 ± 0.0003 Å
c	20.4594 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1904.36 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0388
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543331.cif
182992	2016-05-18	cif/ Adding structures of 1543331 via cif-deposit CGI script.	1543331.cif