Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug
Murugesan, S.; Thomas Muthiah, P.; Acta Crystallographica Section C 53 (1997) 763–764; doi:10.1107/S0108270196015636

data_2006261
_publ_contact_author
;
Dr P. Thomas Muthiah
Department of Chemistry
Bharathidasan University,
Tiruchirapalli
India 620 024
;
_publ_section_title
;
 Hydrogen-Bonding Patterns in Trimethoprim Nitrate, an Antifolate Drug
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               764
_journal_paper_doi               10.1107/S0108270196015636
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C14 H19 N4 O3,NO3'
_chemical_formula_sum            'C14 H19 N5 O6'
_chemical_formula_weight         353.34
_chemical_name_common            'Trimethoprim nitrate'
_chemical_name_systematic
;
 [2,4,-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine] nitrate.
;
_space_group_IT_number           2
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_cell_angle_beta                 104.462(9)
_cell_angle_gamma                101.452(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4247(7)
_cell_length_b                   9.4820(10)
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_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     800.57(14)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93, PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
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_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow '
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             372
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'w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.3918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .1219
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_cod_data_source_file            vj1045.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0507P)^2^+0.3918P] 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^)+(0.0507P)^2^+0.3918P] 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        800.57(13)
_cod_database_code               2006261