Structure of OPC-21268
Kido, M.; Kondo, K.; Yamashita, H.; Ogawa, H.; Acta Crystallographica Section C 50 (1994) 302–304; doi:10.1107/S0108270193007358

data_2009480
_publ_section_title
;
 Structure of OPC-21268
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270193007358
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H31 N3 O4'
_chemical_formula_weight         449.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 113.50(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.768(6)
_cell_length_b                   8.958(3)
_cell_length_c                   17.243(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      6
_cell_measurement_theta_min      5
_cell_volume                     2375.2(13)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3486
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         1821
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.01
_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         0.049
_reflns_number_observed          1821
_reflns_number_total             3354
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1017.cif
_cod_data_source_block           oh1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambient temperature' was
changed to '295(2)' - the room/ambient temperature average [293;298]
in Kelvins(K) was taken.

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

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambient temperature' was
changed to '295(2)' - the room/ambient temperature average [293;298]
in Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        2375.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009480