2-(3-Benzyloxy-4-nitrophenyl)oxirane, an intermediate in the synthesis of formoterol
Chandra Mohan, K.; Ravikumar, K.; Vittal, T. V. S. K.; Gido, C. K.; Acta Crystallographica Section C 50 (1994) 1294–1295; doi:10.1107/S0108270193014477

data_2009950
_publ_section_title
;
 2-(3-Benzyloxy-4-nitrophenyl)oxirane, an intermediate in the synthesis
 of formoterol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1294
_journal_page_last               1295
_journal_paper_doi               10.1107/S0108270193014477
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H13 N O4'
_chemical_formula_weight         271.3
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.531(3)
_cell_length_b                   19.531(3)
_cell_length_c                   14.131(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      9
_cell_volume                     5390.4(16)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1994
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.15
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         969
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.0018|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          969
_reflns_number_total             1776
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1084.cif
_cod_data_source_block           ha1084_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.0018|F|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.0018|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5390.4(2)
_cod_original_formula_sum        'C15 H13 N1 O4'
_cod_database_code               2009950