Structure of an oxepino[2,3-<i>b</i>]indolizine derivative
Kakehi, A.; Kitajima, K.; Ito, S.; Takusagawa, N.; Acta Crystallographica Section C 50 (1994) 139–141; doi:10.1107/S0108270193006778

data_2009365
_publ_section_title
;
 Structure of an oxepino[2,3-<i>b</i>]indolizine derivative
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              139
_journal_page_last               141
_journal_paper_doi               10.1107/S0108270193006778
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H21 N O4'
_chemical_formula_weight         375.42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 110.950(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   23.204(3)
_cell_length_b                   11.220(2)
_cell_length_c                   16.139(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      19.65
_cell_volume                     3924.0(12)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4848
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        'average 0.0'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.31341E-6
_refine_ls_extinction_method     analytical
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2435
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.18
_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         0.054
_reflns_number_observed          2435
_reflns_number_total             4729
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            al1052.cif
_cod_data_source_block           al1052_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_cell_volume        3924.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H21 N1 O4'
_cod_database_code               2009365