Crystallography Open Database

Information card for entry 7133881

Preview

Coordinates	7133881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N O5
Calculated formula	C27 H25 N O5
Title of publication	Expedient (3+3)-annulation of carbonyl ylides with azaoxyallyl cations: formal access to oxa-benzo[<i>c</i>]azepin-3-ones.
Authors of publication	Verma, Kshitiz; Bhattacharyya, Hemanga; Saha, Sharajit; Punniyamurthy, Tharmalingam
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	91
Pages of publication	13368 - 13371
a	18.656 ± 0.004 Å
b	9.9609 ± 0.0018 Å
c	12.339 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2293 ± 0.7 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.201
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
296317 (current)	2024-12-06	cif/ Updating files of 7133881 Original log message: Adding full bibliography for 7133881.cif.	7133881.cif
295569	2024-10-22	cif/ Adding structures of 7133881 via cif-deposit CGI script.	7133881.cif