Crystallography Open Database

Information card for entry 7132153

Preview

Coordinates	7132153.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NJ-02
Formula	C32 H37 Br O2
Calculated formula	C32 H37 Br O2
SMILES	Brc1c([C@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C[C@@H]2C(=O)c3c(cccc3)CC2)cccc1.Brc1c([C@@H](c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C[C@H]2C(=O)c3c(cccc3)CC2)cccc1
Title of publication	Site-selective ring opening of bicyclo[n.1.0]alkanols: An Fe(II)-catalyzed 1,6-conjugate addition to p-quinone methides
Authors of publication	Jha, Neha; Mondal, Subhadip; Kapur, Manmohan
Journal of publication	Chemical Communications
Year of publication	2023
a	8.8874 ± 0.0013 Å
b	11.678 ± 0.0017 Å
c	12.9106 ± 0.0017 Å
α	91.085 ± 0.008°
β	93.65 ± 0.008°
γ	91.818 ± 0.008°
Cell volume	1336.3 ± 0.3 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 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	0.0651
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286511 (current)	2023-09-26	cif/ Adding structures of 7132152, 7132153 via cif-deposit CGI script.	7132153.cif