Crystallography Open Database

Information card for entry 4514300

Preview

Structure parameters

Formula	C29 H29 N O3 S
Calculated formula	C29 H29 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@H](C3=C([C@@H](c4ccccc4)[C@H]2c2ccccc2)COC3)C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](C3=C([C@H](c4ccccc4)[C@@H]2c2ccccc2)COC3)C1)c1ccc(cc1)C
Title of publication	Alternative Routes to Tricyclic Cyclohexenes with Trinuclear Palladium Complexes
Authors of publication	Lanzi, Matteo; Cañeque, Tatiana; Marchiò, Luciano; Maggi, Raimondo; Bigi, Franca; Malacria, Max; Maestri, Giovanni
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	144
a	19.9655 ± 0.0017 Å
b	9.2515 ± 0.0008 Å
c	27.268 ± 0.002 Å
α	90°
β	104.314 ± 0.002°
γ	90°
Cell volume	4880.3 ± 0.7 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4514300.cif
206115	2018-02-04	cif/ Updating files of 4514299, 4514300 Original log message: Adding full bibliography for 4514299--4514300.cif.	4514300.cif
203875	2017-12-02	cif/ Adding structures of 4514300 via cif-deposit CGI script.	4514300.cif