A Pyrazoline Derivative of Eunicin Acetate
Khalil, S.; Hossain, M. B.; van der Helm, D.; Alam, M.; Sanduja, R.; Acta Crystallographica Section C 52 (1996) 1272–1274; doi:10.1107/S0108270195016003

data_2004839
_publ_section_title
;
 A Pyrazoline Derivative of Eunicin Acetate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1272
_journal_page_last               1274
_journal_paper_doi               10.1107/S0108270195016003
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C23 H34 N2 O5'
_chemical_formula_weight         418.6
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0450(10)
_cell_length_b                   29.148(3)
_cell_length_c                   8.6766(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    163
_cell_measurement_theta_max      38
_cell_measurement_theta_min      20
_cell_volume                     2287.5(4)
_computing_cell_refinement       'local least-squares cell program'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local data reduction program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'full-matrix least squares (SHELX76; Sheldrick, 1984)'
_computing_structure_solution    'direct methods (SHELXS86; Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2450
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment
;
H atoms located from a difference Fourier map and refined
isotropically
;
_refine_ls_number_parameters     407
_refine_ls_number_reflns         1768
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1768
_reflns_number_total             2232
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1181.cif
_cod_data_source_block           bk1181a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2287.5(2)
_cod_database_code               2004839