2-(4-Chlorophenoxy)acetohydrazide
Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) o3189–; doi:10.1107/S1600536809049538

data_2224329
_publ_section_title
;
 2-(4-Chlorophenoxy)acetohydrazide
;
_journal_coeditor_code           IS2496
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3189
_journal_paper_doi               10.1107/S1600536809049538
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H9 Cl N2 O2'
_chemical_formula_moiety         'C8 H9 Cl N2 O2'
_chemical_formula_sum            'C8 H9 Cl N2 O2'
_chemical_formula_weight         200.62
_chemical_name_systematic
;
2-(4-Chlorophenoxy)acetohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4440(10)
_cell_length_b                   4.0110(10)
_cell_length_c                   35.369(4)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7994
_cell_measurement_theta_min      2.2900
_cell_volume                     913.7(3)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire2, large Be window)'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            2864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0271P)^2^+1.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                1448
_reflns_number_total             1761
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2496.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224329
_cod_database_fobs_code          2224329