Methyl 1-benzoyl-3-hydroxy-4-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
Evain, Michel; Pauvert, Mickaël; Collet, Sylvain; Guingant, Andre; Acta Crystallographica Section E 60 (2004) o754–o755; doi:10.1107/S1600536804007871

data_2203660
_publ_section_title
;
 Methyl
 1-benzoyl-3-hydroxy-4-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o754
_journal_page_last               o755
_journal_paper_doi               10.1107/S1600536804007871
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H19 N1 O5'
_chemical_formula_moiety         'C19 H19 N1 O5'
_chemical_formula_sum            'C19 H19 N O5'
_chemical_formula_weight         341.4
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.381(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0672(4)
_cell_length_b                   6.7829(3)
_cell_length_c                   19.2623(8)
_cell_measurement_reflns_used    8343
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.91
_cell_volume                     1693.14(12)
_computing_cell_refinement       COLLECT
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Nonius, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD '
_diffrn_measurement_method       '\f and \w frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27588
_diffrn_reflns_theta_full        29.84
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         6.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33873(9)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4886
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.001936I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                3228
_reflns_number_total             4886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H19 N1 O5'
_cod_database_code               2203660