Crystallography Open Database

Information card for entry 1569832

Preview

Coordinates	1569832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 Br N O4 S
Calculated formula	C38 H28 Br N O4 S
Title of publication	Structurally divergent enantioselective synthesis of benzofuran fused azocine derivatives and spiro-cyclopentanone benzofurans enabled by sequential catalysis.
Authors of publication	Khuntia, Rupkumar; Mahapatra, Sanat Kumar; Roy, Lisa; Chandra Pan, Subhas
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	39
Pages of publication	10768 - 10776
a	8.8558 ± 0.0007 Å
b	17.2619 ± 0.0011 Å
c	10.454 ± 0.0008 Å
α	90°
β	91.877 ± 0.003°
γ	90°
Cell volume	1597.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
287312 (current)	2023-11-06	cif/ Updating files of 1569832, 1569833 Original log message: Adding full bibliography for 1569832--1569833.cif.	1569832.cif
286264	2023-09-08	cif/ Adding structures of 1569832, 1569833 via cif-deposit CGI script.	1569832.cif