Crystallography Open Database

Information card for entry 1554952

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Structure parameters

Formula	C25 H25 N O2 S
Calculated formula	C25 H25 N O2 S
SMILES	s1c2c(c3c(c2cc1c1ccc(N(C)C)cc1)cccc(c3)C(C)C)C(=O)OC
Title of publication	Synthesis of azuleno[2,1-b]thiophenes by cycloaddition of azulenylalkynes with elemental sulfur and their structural, optical and electrochemical properties
Authors of publication	Shoji, Taku; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Endo, Yuya; Nagahata, Tatsuki; Mori, Shigeki; Okujima, Tetsuo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	15
Pages of publication	2801
a	6.07714 ± 0.00018 Å
b	13.1618 ± 0.0003 Å
c	27.1117 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2168.56 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0467
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554952.cif
238235	2019-11-24	cif/ Adding structures of 1554951, 1554952, 1554953, 1554954 via cif-deposit CGI script.	1554952.cif