6,7,8,9-Tetrahydro-3-methyl-1<i>H</i>-pyrano[4,3-<i>b</i>]quinolin-1-one
Hua, Duy H.; Chen, Yi; Sin, Hong-Sig; Robinson, Paul D.; Meyers, Cal Y.; Perchellet, Elisabeth M.; Perchellet, Jean-Pierre; Chiang, Peter K.; Biellmann, Jean-Francois; Acta Crystallographica Section C 55 (1999) 1698–1701; doi:10.1107/S0108270199007301

data_2009021
_publ_section_title
;
 6,7,8,9-Tetrahydro-3-methyl-1<i>H</i>-pyrano[4,3-<i>b</i>]quinolin-1-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1698
_journal_page_last               1701
_journal_paper_doi               10.1107/S0108270199007301
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H13 N O2'
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.24
_chemical_name_systematic
;
6,7,8,9-Tetrahydro-3-methyl-1H-pyrano[4,3-b]quinoline-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.436(10)
_cell_angle_beta                 117.023(8)
_cell_angle_gamma                81.610(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6535(9)
_cell_length_b                   10.8255(10)
_cell_length_c                   7.4067(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      10.2
_cell_volume                     540.62(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
'TEXSAN  (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEP  (Johnson, 1965)'
_computing_publication_material  'TEXSAN, SHELXL97 and PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       '\w/2\q (2\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2065
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.80
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                873
_reflns_number_total             1910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1560.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        540.62(10)
_cod_database_code               2009021