Crystallography Open Database

Information card for entry 1543049

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Structure parameters

Formula	C22 H26 N4 O4 S
Calculated formula	C22 H26 N4 O4 S
SMILES	S(=O)(C)C.O1[C@H]([C@@]2(C(=NC(=O)[C@@]2([C@H]2[C@@]1(OC)CCCC2)C#N)N)C#N)c1ccccc1.S(=O)(C)C.O1[C@@H]([C@]2(C(=NC(=O)[C@]2([C@@H]2[C@]1(OC)CCCC2)C#N)N)C#N)c1ccccc1
Title of publication	Diastereoselective Cascade Assembly of Functionalized Pyrano[3,4-c]pyrrole Derivatives.
Authors of publication	Ievlev, Mikhail Yu; Ershov, Oleg V.; Tafeenko, Viktor A.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1940 - 1943
a	9.0546 ± 0.0004 Å
b	11.0539 ± 0.0004 Å
c	12.5393 ± 0.0005 Å
α	82.698 ± 0.003°
β	74.104 ± 0.003°
γ	71.775 ± 0.003°
Cell volume	1145.32 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
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.	1543049.cif
182525	2016-05-04	cif/ Updating files of 1543048, 1543049, 1543050 Original log message: Adding full bibliography for 1543048--1543050.cif.	1543049.cif
181938	2016-04-07	cif/ Adding structures of 1543049 via cif-deposit CGI script.	1543049.cif