Crystal structure of (3,5-dichloro-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone
Ishikawa, Yoshinobu; Motohashi, Yuya; Acta Crystallographica Section E 70 (2014) 522–524; doi:10.1107/S1600536814024684

data_2240223
_publ_section_title
;
 Crystal structure of
 (3,5-dichloro-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              522
_journal_page_last               524
_journal_paper_doi               10.1107/S1600536814024684
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H12 Cl2 N2 O3'
_chemical_formula_moiety         'C21 H12 Cl2 N2 O3'
_chemical_formula_sum            'C21 H12 Cl2 N2 O3'
_chemical_formula_weight         411.24
_chemical_name_systematic
(3,5-Dichloro-2-hydroxyphenyl){1-[(naphthalen-1-yl)carbonyl]-1<i>H</i>-pyrazol-4-yl}methanone
_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
_cell_angle_alpha                75.49(3)
_cell_angle_beta                 76.88(5)
_cell_angle_gamma                70.51(5)
_cell_formula_units_Z            2
_cell_length_a                   7.342(7)
_cell_length_b                   8.807(4)
_cell_length_c                   14.861(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.24
_cell_measurement_theta_min      15.04
_cell_volume                     866.1(10)
_computing_cell_refinement
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2008 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4892
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        0.141
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0752P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                2316
_reflns_number_total             3992
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb7275sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        866.1(9)
_cod_database_code               2240223
_cod_database_fobs_code          2240223