7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline
Graham, Duncan; Kennedy, Alan R.; Acta Crystallographica Section C 54 (1998) 978–980; doi:10.1107/S0108270198001577

data_2007417
_publ_section_title
;
 7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              978
_journal_page_last               980
_journal_paper_doi               10.1107/S0108270198001577
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H17 N O'
_chemical_formula_sum            'C13 H17 N O'
_chemical_formula_weight         203.28
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4830(10)
_cell_length_b                   19.174(3)
_cell_length_c                   7.1793(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    123
_cell_measurement_theta_max      9.15
_cell_measurement_theta_min      6.95
_cell_volume                     1167.7(3)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
;
MSC/AFC Diffractometer Control (Molecular
Structure Corporation, 1985)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2748
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             440.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       '1.9(4) \\times 10^-6^'
_refine_ls_extinction_method
;
Zachariasen (1968) type 2, Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   1.220
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          1655
_reflns_number_total             2320
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1221.cif
_cod_data_source_block           cf1221
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1167.8(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H17 N O '
_cod_database_code               2007417
_cod_database_fobs_code          2007417