Crystallography Open Database

Information card for entry 1545328

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Structure parameters

Formula	C25 H25 N O2
Calculated formula	C25 H25 N O2
SMILES	o1c2c(c3cc4c5c(oc4nc13)ccc(c5)C(C)(C)C)cc(cc2)C(C)(C)C
Title of publication	Construction of Bisbenzofuro[2,3-b:3',2'-e]pyridines by Palladium-Catalyzed Double Intramolecular Oxidative C-H/C-H Coupling.
Authors of publication	Kaida, Hiroyuki; Goya, Tsuyoshi; Nishii, Yuji; Hirano, Koji; Satoh, Tetsuya; Miura, Masahiro
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	1236 - 1239
a	9.1592 ± 0.0018 Å
b	6.7731 ± 0.0012 Å
c	16.695 ± 0.003 Å
α	90°
β	100.414 ± 0.009°
γ	90°
Cell volume	1018.6 ± 0.3 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1545328.cif
193635	2017-03-04	cif/ Updating files of 1545328 Original log message: Adding full bibliography for 1545328.cif.	1545328.cif
192673	2017-03-02	cif/ Adding structures of 1545328 via cif-deposit CGI script.	1545328.cif