Crystallography Open Database

Information card for entry 7132152

Preview

Coordinates	7132152.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NJ05
Formula	C32 H37 Cl O2
Calculated formula	C32 H37 Cl O2
SMILES	Clc1ccc(cc1)[C@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@@H]1c2c(cccc2)CCC(=O)C1.Clc1ccc(cc1)[C@@H](c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[C@H]1c2c(cccc2)CCC(=O)C1
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	12.297 ± 0.0008 Å
b	12.7194 ± 0.0009 Å
c	17.677 ± 0.0011 Å
α	90°
β	98.366 ± 0.003°
γ	90°
Cell volume	2735.4 ± 0.3 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2402
Weighted residual factors for all reflections included in the refinement	0.2594
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7132152.cif