Crystallography Open Database

Information card for entry 1558127

Preview

Coordinates	1558127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 N O
Calculated formula	C33 H37 N O
SMILES	O1c2nc(c(c3c2c2c(c(c3)c3ccccc3)cccc2C(=C1CCC)CCC)CCC)CCC
Title of publication	Double annulation of ortho- and peri-C‒H bonds of fused (hetero)arenes to unusual oxepino-pyridines
Authors of publication	Shankar, Majji; Rit, Raja K.; Sau, Somratan; Mukherjee, Kallol; Gandon, Vincent; Sahoo, Akhila K.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	39
Pages of publication	10770 - 10777
a	10.7051 ± 0.0008 Å
b	10.9218 ± 0.0009 Å
c	12.9779 ± 0.0004 Å
α	81.166 ± 0.006°
β	67.584 ± 0.006°
γ	72.381 ± 0.007°
Cell volume	1335.66 ± 0.17 Å³
Cell temperature	197 ± 130 K
Ambient diffraction temperature	197 ± 130 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2515
Weighted residual factors for all reflections included in the refinement	0.2861
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation probe	x-ray
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
258780 (current)	2020-11-06	cif/ Updating files of 1558127, 1558128, 1558129 Original log message: Adding full bibliography for 1558127--1558129.cif.	1558127.cif
252417	2020-05-28	cif/ Adding structures of 1558127, 1558128, 1558129 via cif-deposit CGI script.	1558127.cif