2,4,4-Trimethyl-2-phenyl-3-pentanone oxime
Luck, Rudy L.; Mendenhall, G. David; Acta Crystallographica Section C 56 (2000) 602–603; doi:10.1107/S0108270100002754

data_2010911
_publ_section_title
;
 2,4,4-Trimethyl-2-phenyl-3-pentanone oxime
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              602
_journal_page_last               603
_journal_paper_doi               10.1107/S0108270100002754
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H21 N1 O1'
_chemical_formula_sum            'C14 H21 N O'
_chemical_formula_weight         219.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.689(7)
_cell_angle_beta                 95.477(9)
_cell_angle_gamma                95.672(7)
_cell_formula_units_Z            4
_cell_length_a                   6.2605(7)
_cell_length_b                   12.0422(8)
_cell_length_c                   18.193(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1303.3(2)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .069
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .25
_refine_diff_density_max         .18
_refine_diff_density_min         -.13
_refine_ls_extinction_coef       .037(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0513*P)^2^+0.24*P], where P=(Max(Fo^2^,0)+2*Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                3606
_reflns_number_total             4591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1259.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H21 N1 O1'
_cod_database_code               2010911
_cod_database_fobs_code          2010911