Crystallography Open Database

Information card for entry 7154968

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Structure parameters

Formula	C29 H35 F N2 O5
Calculated formula	C29 H35 F N2 O5
SMILES	Fc1ccc(cc1)C(=C)[C@H]1N(N([C@@](CC1)(c1ccccc1)C=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Title of publication	Construction of enantioenriched polysubstituted hexahydropyridazines via a sequential multicatalytic process merging palladium catalysis and aminocatalysis.
Authors of publication	Marques, A.-S.; Giardinetti, M.; Marrot, J.; Coeffard, V.; Moreau, X.; Greck, C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	10
Pages of publication	2828 - 2832
a	9.7463 ± 0.0005 Å
b	11.9704 ± 0.0005 Å
c	24.3772 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2844 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154968.cif
177908	2016-03-05	cif/ Updating files of 7154968 Original log message: Adding full bibliography for 7154968.cif.	7154968.cif
176322	2016-02-10	cif/ Adding structures of 7154968 via cif-deposit CGI script.	7154968.cif