Crystallography Open Database

Information card for entry 1546242

Preview

Coordinates	1546242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H27 N3 O4 S
Calculated formula	C33 H27 N3 O4 S
SMILES	c1ccc(c2cc(c(C(=O)c3ccccc3)n2c2n(c3ccc(cc3n2)C(=O)OC)CCOC)c2ccccc2)s1
Title of publication	Cascade Synthesis of Benzimidazole-Linked Pyrroles via Copper Catalyzed Oxidative Cyclization and Ketonization.
Authors of publication	Ye, Tzuen-Yang; Selvaraju, Manikandan; Sun, Chung-Ming
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3103 - 3106
a	9.4864 ± 0.0011 Å
b	9.9158 ± 0.0011 Å
c	15.8741 ± 0.0018 Å
α	82.816 ± 0.003°
β	79.911 ± 0.002°
γ	71.445 ± 0.003°
Cell volume	1389.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0494
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
198438 (current)	2017-07-05	cif/ Updating files of 1546241, 1546242 Original log message: Adding full bibliography for 1546241--1546242.cif.	1546242.cif
197538	2017-06-06	cif/ Adding structures of 1546242 via cif-deposit CGI script.	1546242.cif