2'-Hydroxypropiophenone oxime
Maurin, Jan K.; Acta Crystallographica Section C 50 (1994) 1357–1359; doi:10.1107/S0108270194001113

data_2009922
_publ_contact_author
;
           Jan K. Maurin
           Institute of Atomic Energy
           Solid State Physics Department
           05-400 Otwock-\'Swierk, Poland
;
_publ_section_title
;
 2'-Hydroxypropiophenone oxime
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1107/S0108270194001113
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H11 N O2'
_chemical_formula_weight         165.19
_chemical_melting_point          367.0(10)
_chemical_name_common
;
2'-hydroxypropiophenone oxime
;
_chemical_name_systematic
;
1-(2'-hydroxyphenyl)-1-iminohydroxypropane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.274(2)
_cell_length_b                   14.753(2)
_cell_length_c                   13.290(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      9.5
_cell_volume                     1725.4(5)
_computing_cell_refinement       'Enraf-Nonius Software'
_computing_data_collection       'Enraf-Nonius Software'
_computing_data_reduction        'Enraf-Nonius Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_measurement_device       'CAD-4 \k-axis four-circle'
_diffrn_measurement_method       'profile data from \w/\q scans'
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4398
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       'prismatic transparent'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.910
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(F~o~^2^)+(0.0572P)^2^ +0.0000P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          2222
_reflns_number_total             4152
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1142.cif
_cod_data_source_block           w24j
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009922