3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionic acid and the corresponding methyl ester
Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.; Acta Crystallographica Section C 65 (2009) o163–o166; doi:10.1107/S010827010900941X

data_2017065
_publ_section_title
;
 3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionic
 acid and the corresponding methyl ester
;
_journal_coeditor_code           SK3306
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o163
_journal_page_last               o166
_journal_paper_doi               10.1107/S010827010900941X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H17 Cl N2 O3'
_chemical_formula_moiety         'C19 H17 Cl N2 O3'
_chemical_formula_sum            'C19 H17 Cl N2 O3'
_chemical_formula_weight         356.80
_chemical_name_systematic
;3-[5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]propionic
 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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.733(3)
_cell_angle_beta                 96.928(3)
_cell_angle_gamma                98.459(3)
_cell_formula_units_Z            4
_cell_length_a                   9.131(2)
_cell_length_b                   13.759(3)
_cell_length_c                   14.264(3)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.40
_cell_volume                     1699.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999) and Mercury (Version 2.2; Macrae
<i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2008) and local
programs
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19183
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_correction_T_min  0.9155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0500P)^2^+0.4502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                6174
_reflns_number_total             8218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3306.cif
_cod_data_source_block           I
_cod_database_code               2017065
_cod_database_fobs_code          2017065