<i>tert</i>-Butyl 2-[(Hydroxy)(5-hydroxy-1,3-benzodioxol-6-yl)methyl]pyrrolidine-1-carboxylate
Bocelli, G.; Cantoni, A.; Bigi, F.; Sartori, G.; Lina, F.; Acta Crystallographica Section C 51 (1995) 993–995; doi:10.1107/S0108270193014118

data_2003496
_publ_section_title
;
 <i>tert</i>-Butyl
 2-[(Hydroxy)(5-hydroxy-1,3-benzodioxol-6-yl)methyl]pyrrolidine-1-carboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              993
_journal_page_last               995
_journal_paper_doi               10.1107/S0108270193014118
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_sum            'C17 H23 N O6'
_chemical_formula_weight         337.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   9.791(2)
_cell_length_b                   18.974(3)
_cell_length_c                   10.358(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    29
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      37.6
_cell_measurement_theta_min      11.1
_cell_measurement_wavelength     1.5418
_cell_volume                     1706.7(6)
_computing_cell_refinement       'Belletti et al. (1988)'
_computing_data_collection       'Belletti, Cantoni & Pasquinelli (1988)'
_computing_data_reduction        'DIFAU (Belletti et al., 1988)'
_computing_publication_material  'CRYSRULER (Rizzoli et al., 1987)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3209
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        9
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   ' empirical (DIFABS; Gluzinski, 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         1202
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.43
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.4864/[\s^2^(F~o~) + 0.01159F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1202
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1057.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_diffrn_ambient_temperature' value 'room' 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 'w = 3.4864/[\s^2^(F~o~) +
0.01159F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.4864/[\s^2^(F~o~) + 0.01159F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003496