(1<i>R</i>*,2<i>R</i>*)-2-[(<i>S</i>*)-1-Benzyloxyethyl]-1-cyclopropyl Methyl Ketone (<i>Z</i>)-2,4-Dinitrophenylhydrazone
Ohba, S.; Acta Crystallographica Section C 52 (1996) 2118–2119; doi:10.1107/S0108270196004283

data_2005274
_publ_section_title
;
 (1<i>R</i>*,2<i>R</i>*)-2-[(<i>S</i>*)-1-Benzyloxyethyl]-1-cyclopropyl
 Methyl Ketone (<i>Z</i>)-2,4-Dinitrophenylhydrazone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2118
_journal_page_last               2119
_journal_paper_doi               10.1107/S0108270196004283
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C20 H22 N4 O5'
_chemical_formula_sum            'C20 H22 N4 O5'
_chemical_formula_weight         398.42
_chemical_name_systematic
;
(1R*,2R*)-2-[(S*)-1-benzyloxyethyl]-1-(1-[(Z)-(2,4-dinitrophenylhydrazono]
ethyl)cyclopropane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.37(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.845(1)
_cell_length_b                   7.773(1)
_cell_length_c                   24.018(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2007.9(3)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3730
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     350
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0541
_reflns_number_observed          1929
_reflns_number_total             3529
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            kh1094.cif
_cod_data_source_block           yellow
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.002F^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) + 0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2008.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005274