3-(<i>tert</i>-Butyloxycarbonylamino)bicyclo[1.1.1]pentanecarboxylic acid at 293K
Luger, Peter; Weber, Manuela; Szeimies, Günter; Pätzel, Michael; Acta Crystallographica Section C 56 (2000) 1170–1172; doi:10.1107/S0108270100008994

data_2011384
_publ_section_title
;
 3-(<i>tert</i>-Butyloxycarbonylamino)bicyclo[1.1.1]pentanecarboxylic
 acid at 293K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1170
_journal_page_last               1172
_journal_paper_doi               10.1107/S0108270100008994
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C11 H17 N O4'
_chemical_formula_sum            'C11 H17 N O4'
_chemical_formula_weight         227.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.020(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0851(2)
_cell_length_b                   18.3460(4)
_cell_length_c                   11.3499(6)
_cell_measurement_reflns_used    10385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.22
_cell_volume                     1263.95(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction
'SHELXTL (Siemens, 1996b) and  SAINT-Plus (Siemens, 1996a)'
_computing_molecular_graphics
;
SCHAKAL88 (Keller, 1988) and  ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997)
 and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1987)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .947
_diffrn_measured_fraction_theta_max .947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w, \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71068
_diffrn_reflns_av_R_equivalents  .0268
_diffrn_reflns_av_sigmaI/netI    .0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10385
_diffrn_reflns_theta_full        32.13
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        2.0
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 \m x < 0.3
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .18
_refine_diff_density_max         .313
_refine_diff_density_min         -.160
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          .0873
_refine_ls_R_factor_gt           .0479
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1394
_reflns_number_gt                2444
_reflns_number_total             4017
_reflns_threshold_expression     F>4\s(Fo)
_cod_data_source_file            sk1400.cif
_cod_data_source_block           IIa
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2011384
_cod_database_fobs_code          2011384