Crystallography Open Database

Information card for entry 7158454

Preview

Coordinates	7158454.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrahydrochromeno[4,3-b]pyrrole
Chemical name	dimethyl (E)-3-styryl-1,2,3,9b-tetrahydrochromeno[4,3-b]pyrrole-2,3a(4H)-dicarboxylate
Formula	C7 H0 N16 O6
Calculated formula	C23 H23 N O5
SMILES	O1C[C@]2([C@@H](/C=C/c3ccccc3)[C@H](N[C@H]2c2c1cccc2)C(=O)OC)C(=O)OC.O1C[C@@]2([C@H](/C=C/c3ccccc3)[C@@H](N[C@@H]2c2c1cccc2)C(=O)OC)C(=O)OC
Title of publication	Azomethine ylide cycloaddition of 1,3-dienyl esters: highly regio- and diastereoselective synthesis of functionalized pyrrolidinochromenes.
Authors of publication	Bakthadoss, Manickam; Mushaf, Mohammad; Agarwal, Vishal; Reddy, Tadiparthi Thirupathi; Sharada, Duddu S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	4
Pages of publication	778 - 782
a	12.2643 ± 0.0009 Å
b	7.5844 ± 0.0006 Å
c	21.7321 ± 0.0016 Å
α	90°
β	95.637 ± 0.007°
γ	90°
Cell volume	2011.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1011
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272760 (current)	2022-02-04	cif/ Updating files of 7158454 Original log message: Adding full bibliography for 7158454.cif.	7158454.cif
271554	2021-12-21	cif/ Adding structures of 7158454 via cif-deposit CGI script.	7158454.cif