<i>N</i>-(1-Adamantyl)-4-hydroxy-2-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Maher Amer; Sidorenko, Lyudmila V.; Acta Crystallographica Section E 57 (2001) o414–o415; doi:10.1107/S1600536801005591

data_2200330
_publ_section_title
<i>N</i>-(1-Adamantyl)-4-hydroxy-2-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o414
_journal_page_last               o415
_journal_paper_doi               10.1107/S1600536801005591
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H30 N2 O3, 0.5C3 H8 O1'
_chemical_formula_moiety         'C24 H30 N2 O3, 0.5C3 H8 O1'
_chemical_formula_sum            'C25.5 H34 N2 O3.5'
_chemical_formula_weight         424.55
_chemical_name_systematic
;
N-(1-Adamantyl)-4-hydroxy-2-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-
carboxamide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.140(4)
_cell_length_b                   13.655(3)
_cell_length_c                   12.286(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2379.0(11)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .895
_diffrn_measured_fraction_theta_max .895
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0381
_diffrn_reflns_av_sigmaI/netI    .1592
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6801
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             916
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .409
_refine_diff_density_min         -.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .909
_refine_ls_R_factor_all          .2399
_refine_ls_R_factor_gt           .0688
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0991P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2120
_reflns_number_gt                2175
_reflns_number_total             6505
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om6005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0991P)^2^] 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^)+(0.0991P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2379.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25.50 H34 N2 O3.50'
_cod_database_code               2200330
_cod_database_fobs_code          2200330