2,6,6-Trimethylcyclohexene-1-carbaldehyde oxime
Parthasarathy, Rajasekaran; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Sulochana, Nagarajan; Acta Crystallographica Section E 67 (2011) o2732–; doi:10.1107/S1600536811037895

data_2232138
_publ_section_title
;
 2,6,6-Trimethylcyclohexene-1-carbaldehyde oxime
;
_journal_coeditor_code           ZS2144
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2732
_journal_paper_doi               10.1107/S1600536811037895
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H17 N O'
_chemical_formula_moiety         'C10 H17 N O'
_chemical_formula_sum            'C10 H17 N O'
_chemical_formula_weight         167.25
_chemical_name_common
'2,6,6-trimethylcyclohexene-1-carbaldehyde oxime'
_chemical_name_systematic
;
2,6,6-Trimethylcyclohexene-1-carbaldehyde oxime
;
_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                81.212(3)
_cell_angle_beta                 76.590(3)
_cell_angle_gamma                71.385(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5670(3)
_cell_length_b                   7.7208(3)
_cell_length_c                   9.3072(4)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    296
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.3
_cell_volume                     499.43(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13971
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.98
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             184
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                2134
_reflns_number_total             3341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2144.cif
_cod_data_source_block           I
_cod_database_code               2232138
_cod_database_fobs_code          2232138