Lactonizations of carboxylic acid-substituted 3-fluorodihydropyridines with electrophiles: peculiar behaviour of F(+).
Rudler, Henri; Parlier, Andrée; Hamon, Louis; Herson, Patrick; Daran, Jean-Claude; Chemical communications (Cambridge, England)  (2008) 4150–4152; doi:10.1039/b807092j

data_7103338
_publ_section_title
;
 Lactonizations of carboxylic acid-substituted 3-fluorodihydropyridines
 with electrophiles: peculiar behaviour of F(+).
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4150
_journal_page_last               4152
_journal_paper_doi               10.1039/b807092j
_journal_year                    2008
_chemical_formula_moiety         'C14 H17 F2 N1 O4'
_chemical_formula_sum            'C14 H17 F2 N O4'
_chemical_formula_weight         301.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-13
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90.285(8)
_cell_angle_beta                 106.596(9)
_cell_angle_gamma                102.27(1)
_cell_formula_units_Z            2
_cell_length_a                   8.0326(8)
_cell_length_b                   8.7779(11)
_cell_length_c                   10.5283(10)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    250
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     693.44(14)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12967
_diffrn_reflns_theta_full        26.396
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       92
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0868
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000320
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.00 0.648 0.633
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0709
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0486
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2520
_reflns_number_total             3998
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b807092j.txt
_cod_data_source_block           Patrick
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C14 H17 F2 N1 O4'
_cod_database_code               7103338