(±)-(1<i>S</i>)-2-(2-Methyl-1,3-dioxolan-2-yl)-1-[(1<i>S</i>)-2-methylenecyclopropyl]-1-ethyl 4-Nitrobenzoate
Boffey, Raymond J.; Kilburn, Jeremy D.; Webster, Michael; Acta Crystallographica Section C 54 (1998) IUC9800056–; doi:10.1107/S0108270198099235

data_2007856
_publ_section_title
;(+-)-(1<i>S</i>)-2-(2-Methyl-1,3-dioxolan-2-yl)-1-[(1<i>S</i>)-2-methylenecyclopropyl]-1-ethyl
 4-Nitrobenzoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800056
_journal_paper_doi               10.1107/S0108270198099235
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C17 H19 N1 O6'
_chemical_formula_moiety         'C17 H19 N1 O6'
_chemical_formula_sum            'C17 H19 N O6'
_chemical_formula_weight         333.33
_chemical_name_systematic
; (+-)-(1S)-2-(2-Methyl-1,3-dioxolan-2-yl)-1-[(1S)-2-methylenecyclopropyl]
  ethyl-4-nitro-1-benzenecarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.41(6)
_cell_angle_beta                 108.66(5)
_cell_angle_gamma                86.73(5)
_cell_formula_units_Z            2
_cell_length_a                   7.837(4)
_cell_length_b                   15.807(9)
_cell_length_c                   7.020(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      10.30
_cell_volume                     822.5(10)
_computing_cell_refinement       'MSC/AFC7S diffractometer control software'
_computing_data_collection       'MSC/AFC7S diffractometer control software'
_computing_data_reduction        'TEXSAN (Molecular Structure Corporation)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0.88
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^+0.1P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                1600
_reflns_number_total             2911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0058.cif
_cod_data_source_block           J2219
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^+0.1P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1P)^2^+0.1P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        822.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H19 N1 O6'
_cod_database_code               2007856