Ethyl 5-amino-1-(5-bromopyrimidin-2-yl)-1<i>H</i>-pyrazole-4-carboxylate
M. Subramanyam; B. Lingappa; A. Thiruvalluvar; Balakrishna Kalluraya; R. J. Butcher; Acta Crystallographica Section E 63 (2007) o4535–o4535; doi:10.1107/S1600536807054554

data_2216408
_publ_section_title
;
 Ethyl
 5-amino-1-(5-bromopyrimidin-2-yl)-1<i>H</i>-pyrazole-4-carboxylate
;
_journal_coeditor_code           DN2257
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4535
_journal_page_last               o4535
_journal_paper_doi               10.1107/S1600536807054554
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 Br N5 O2'
_chemical_formula_moiety         'C10 H10 Br N5 O2'
_chemical_formula_structural     'C10 H10 Br N5 O2'
_chemical_formula_sum            'C10 H10 Br N5 O2'
_chemical_formula_weight         312.13
_chemical_melting_point          484.0(10)
_chemical_name_common            'pyrimidine derivative'
_chemical_name_systematic
;
Ethyl 5-amino-1-(5-bromopyrimidin-2-yl)-1<i>H</i>-pyrazole-4-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.821(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3433(3)
_cell_length_b                   28.9030(8)
_cell_length_c                   6.9439(3)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      4.69
_cell_volume                     1197.67(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12255
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.4188
_diffrn_reflns_theta_min         4.6938
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rectangular-plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2361
_reflns_number_total             3933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2257.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1197.68(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216408
_cod_database_fobs_code          2216408