Methyl 4-[(5-chloropyrimidin-2-yl)carbamoyl]benzoate
Lu, Chun-Hsiang; Wu, Chia-Jun; Yeh, Chun-Wei; Chen, Jhy-Der; Acta Crystallographica Section E 67 (2011) o1872–; doi:10.1107/S1600536811025268

data_2231097
_publ_section_title
;
 Methyl 4-[(5-chloropyrimidin-2-yl)carbamoyl]benzoate
;
_journal_coeditor_code           GK2391
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1872
_journal_paper_doi               10.1107/S1600536811025268
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H10 Cl N3 O3'
_chemical_formula_moiety         'C13 H10 Cl N3 O3'
_chemical_formula_sum            'C13 H10 Cl N3 O3'
_chemical_formula_weight         291.69
_chemical_name_systematic
;
Methyl 4-[(5-chloropyrimidin-2-yl)carbamoyl]benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.259(14)
_cell_angle_beta                 82.030(13)
_cell_angle_gamma                67.986(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9068(8)
_cell_length_b                   7.3378(9)
_cell_length_c                   15.816(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.34
_cell_measurement_theta_min      4.69
_cell_volume                     620.8(2)
_computing_cell_refinement       'XSCANS (Siemens, 1995)'
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2811
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.1938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1715
_reflns_number_total             2140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2391.cif
_cod_data_source_block           I
_cod_original_cell_volume        620.78(19)
_cod_database_code               2231097
_cod_database_fobs_code          2231097