Acid-Amide Intermolecular Hydrogen Bonding
Paul L. Wash; Emily Maverick; John Chiefari; David A. Lightner; Journal of the American Chemical Society 119 (1997) 3802–3806; doi:10.1021/ja963416e

data_4116956
_publ_section_title
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 Acid-Amide Intermolecular Hydrogen Bonding
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3802
_journal_page_last               3806
_journal_paper_doi               10.1021/ja963416e
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C11 H11 N O3'
_chemical_formula_weight         205.21
_chemical_name_systematic
; 
2,2-Dimethyl-4-(2-oxo-1H-6-pyridyl)-3-butynoic acid                 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.566(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3619(6)
_cell_length_b                   5.9057(4)
_cell_length_c                   18.5810(10)
_cell_measurement_temperature    156(2)
_cell_volume                     1022.47(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3633
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             432
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    'riding, common displacement parameters'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.0999
_reflns_number_observed          1833
_reflns_number_total             3008
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963416e.cif
_cod_data_source_block
2,2-Dimethyl-4-(2-oxo-1H-6-pyridyl)-3-butynoic_acid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116956