Structure of a pyrano[2,3-<i>b</i>]indolizine
Kakehi, A.; Kitajima, K.; Ito, S.; Takusagawa, N.; Acta Crystallographica Section C 49 (1993) 1230–1232; doi:10.1107/S0108270192012769

data_2001653
_publ_section_title
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 Structure of a pyrano[2,3-<i>b</i>]indolizine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1230
_journal_page_last               1232
_journal_paper_doi               10.1107/S0108270192012769
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H11 N1 O3'
_chemical_formula_sum            'C14 H11 N O3'
_chemical_formula_weight         241.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                97.45(4)
_cell_angle_beta                 115.59(3)
_cell_angle_gamma                104.36(2)
_cell_formula_units_Z            2
_cell_length_a                   8.311(3)
_cell_length_b                   10.552(3)
_cell_length_c                   7.508(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.96
_cell_measurement_theta_min      19.51
_cell_volume                     553.8(5)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2715
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Planar
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.42007E-5
_refine_ls_extinction_method     Analytical
_refine_ls_goodness_of_fit_obs   1.84
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1665
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1665
_reflns_number_total             2540
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1004.cif
_cod_data_source_block           al1004_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^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^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H11 N1 O3'
_cod_database_code               2001653