Hydrogen bonds in “push-pull” enamines
Lech Kozerski; Brunon Kwiecień; Robert Kawęcki; Zofia Urbańczyk-Lipkowska; Wojciech Bocian; Elżbieta Bednarek; Jerzy Sitkowski; Jan Maurin; Leszek Pazderski; Poul E. Hansen; New J. Chem. 28 (2004) 1562–1567; doi:10.1039/b409254f

data_7050383
_publ_section_title
;
 Hydrogen bonds in &#x201C;push-pull&#x201D; enamines
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1562
_journal_page_last               1567
_journal_paper_doi               10.1039/b409254f
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C9 H17 N O2 S'
_chemical_formula_weight         203.30
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.20(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.764(5)
_cell_length_b                   16.888(12)
_cell_length_c                   6.447(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7.5
_cell_volume                     567.8(8)
_computing_cell_refinement       'KM-4 software (Kuma Diffraction, 2000)'
_computing_data_collection       'KM-4 software (Kuma Diffraction, 2000)'
_computing_data_reduction        'KM-4 software (Kuma Diffraction, 2000)'
_computing_molecular_graphics    'SHELXTL v. 5.1 (Bruker-AXS, 1998)'
_computing_publication_material  'SHELXTL v. 5.1 (Bruker-AXS, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KUMA km-4 \k-axis diffractometer'
_diffrn_measurement_method       'separate scans for individual reflections'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1736
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        4.17
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       'not applied'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         935
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                560
_reflns_number_total             935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409254f.txt
_cod_data_source_block           15
_cod_original_cell_volume        567.8(7)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7050383