Crystallography Open Database

Information card for entry 7128812

Preview

Coordinates	7128812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 O2
Calculated formula	C29 H26 O2
Title of publication	Annulative Morita-Baylis-Hillman reaction to synthesise chiral dibenzocycloheptanes.
Authors of publication	Mondal, Atanu; Shivangi, ?; Tung, Pinku; Wagulde, Siddhant V.; Ramasastry, S. S. V.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	73
Pages of publication	9260 - 9263
a	9.1696 ± 0.0005 Å
b	10.6774 ± 0.0007 Å
c	12.2477 ± 0.0007 Å
α	87.619 ± 0.005°
β	87.821 ± 0.004°
γ	72.126 ± 0.005°
Cell volume	1139.88 ± 0.12 Å³
Cell temperature	298 ± 0.2 K
Ambient diffraction temperature	298 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
269609 (current)	2021-10-06	cif/ Updating files of 7128811, 7128812 Original log message: Adding full bibliography for 7128811--7128812.cif.	7128812.cif
268080	2021-08-15	cif/ Adding structures of 7128811, 7128812 via cif-deposit CGI script.	7128812.cif