The Antifungal Agent 8-Ethyl-5,8-dihydro-5-oxo-2-(1-pyrrolidinyl)pyrido[2,3-<i>d</i>]pyrimidine-6-carboxylic Acid (Piromidic Acid)
H. Song.; H. S. Shin; K. I. Park.; S. I. Cho; Acta Crystallographica Section C 54 (1998) 1915–1917; doi:10.1107/S0108270198007628

data_2007914
_publ_contact_author
;
Hyun-So Shin
Department of Chemical Engineering
Dongguk University
Jung-Ku Phildong 3-ka 26
Seoul 100-715
Korea
;
_publ_section_title
;The Antifungal Agent
 8-Ethyl-5,8-dihydro-5-oxo-2-(1-pyrrolidinyl)pyrido[2,3-<i>d</i>]pyrimidine-6-carboxylic
 Acid (Piromidic Acid)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1915
_journal_page_last               1917
_journal_paper_doi               10.1107/S0108270198007628
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H16 N4 O3'
_chemical_formula_structural     'C14 H16 N4 O3'
_chemical_formula_sum            'C14 H16 N4 O3'
_chemical_formula_weight         288.31
_chemical_name_common            'Piromidic acid'
_chemical_name_systematic
;
 8-Ethyl-5,8-dihydro-5-oxo-2-(-1-pyrrolidinyl)pyrido[2,3-d]pyrimidine-6-
 carboxylic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL93 and Manual Handling'
_cell_angle_alpha                103.330(10)
_cell_angle_beta                 109.79(2)
_cell_angle_gamma                92.43(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1230(10)
_cell_length_b                   10.1490(10)
_cell_length_c                   10.223(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      2.2
_cell_volume                     670.8(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XTAL3.2 (Hall et al., 1992)'
_computing_molecular_graphics    'ORTEX  (McArdle, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Bonius CAD-4'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.044
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2507
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.116
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_refine_ls_restrained_S_obs      1.116
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_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.144
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          1296
_reflns_number_total             2362
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1074.cif
_cod_data_source_block           de1074
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0673P)^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^)+(0.0673P)^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        670.8(3)
_cod_database_code               2007914