6,7,8,9-Tetrahydro-4-methyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one
Jasinski, J. P.; Woudenberg, R. C.; Acta Crystallographica Section C 49 (1993) 1965–1967; doi:10.1107/S0108270193004974

data_2001231
_publ_contact_author
;
    Dr. Jerry P. Jasinski
    Chemistry Department
    Keene State College
    229 Main St.
    Keene, New Hampshire 03431  USA
;
_publ_section_title
;
 6,7,8,9-Tetrahydro-4-methyl-2<i>H</i>-pyrano[3,2-<i>g</i>]quinolin-2-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1965
_journal_page_last               1967
_journal_paper_doi               10.1107/S0108270193004974
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.25
_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           'from TEXRAY.INF file'
_cell_angle_alpha                101.25(2)
_cell_angle_beta                 106.99(2)
_cell_angle_gamma                76.48(2)
_cell_formula_units_Z            2.00
_cell_length_a                   9.094(2)
_cell_length_b                   9.078(2)
_cell_length_c                   6.967(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      50.01
_cell_measurement_theta_min      46.39
_cell_volume                     529.8(2)
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2587
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         5.0000
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             228.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.90
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.25439E-4
_refine_ls_extinction_method
' Zachariasen type 2 Gaussian isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.749
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         0.0237
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/\s^2^(F~o~^2^) where \s(F^2^) = [S^2^(C + 4B) + (pF~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0707
_reflns_number_observed          1681
_reflns_number_total             2433
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            cd1036.cif
_cod_data_source_block           C13H13O2N
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 29 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/\s^2^(F~o~^2^)
where \s(F^2^) = [S^2^(C + 4B) + (pF~o~^2^)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^) where \s(F^2^)
= [S^2^(C + 4B) + (pF~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C13 H13 N1 O2'
_cod_database_code               2001231