Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-5-carboxylate
Yin, Ling; Wang, Yi; Wang, Ying-Ying; Wang, Jian-Wu; Acta Crystallographica Section E 68 (2012) o2513–; doi:10.1107/S1600536812032370

data_2235971
_publ_section_title
;
 Ethyl
 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-5-carboxylate
;
_journal_coeditor_code           RZ2789
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2513
_journal_paper_doi               10.1107/S1600536812032370
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H17 Br N2 O3'
_chemical_formula_moiety         'C15 H17 Br N2 O3'
_chemical_formula_sum            'C15 H17 Br N2 O3'
_chemical_formula_weight         353.22
_chemical_name_systematic
;
Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-5-carboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.184(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.691(7)
_cell_length_b                   6.7678(17)
_cell_length_c                   17.884(5)
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     2965.0(14)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku/MSC, 2009)'
_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      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13190
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  0.6965
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrystalClear-SM Expert</i>; Rigaku/MSC, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2684
_reflns_number_total             3501
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2789.cif
_cod_data_source_block           I
_cod_original_cell_volume        2965.1(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235971
_cod_database_fobs_code          2235971