On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)
Chan, Eric J.; Rae, A. David; Welberry, T. Richard; Acta Crystallographica Section B 65 (2009) 509–515; doi:10.1107/S0108768109018898

data_2104401
_publ_section_title
;
 On the polymorphism of benzocaine; a low-temperature structural phase
 transition for form (II)
;
_journal_coeditor_code           SO5027
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              509
_journal_page_last               515
_journal_paper_doi               10.1107/S0108768109018898
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C9 H11 N O2'
_chemical_formula_sum            'C9 H11 N O2'
_chemical_formula_weight         165.19
_chemical_name_common            Benzocaine
_chemical_name_systematic
;
ethyl 4-aminobenzoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'packing arguments'
_atom_sites_solution_secondary   'packing arguments'
_audit_creation_method           RAELS2006
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                99.370(2)
_cell_formula_units_Z            8
_cell_length_a                   8.1883(4)
_cell_length_b                   10.6394(5)
_cell_length_c                   20.4761(10)
_cell_measurement_reflns_used    156810
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     1760.05(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XTAL3.7 (Hall et al., 2001)'
_computing_publication_material  'XTAL3.7 (Hall et al., 2001)'
_computing_structure_refinement  'RAELS2006 (Rae, 2006)'
_computing_structure_solution    'Packing arguments'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24960
_diffrn_reflns_theta_full        25.365
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(F)+(0.03F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                6013
_reflns_number_total             7859
_reflns_threshold_expression     'I > 3 sigma(I)'
_cod_data_source_file            so5027.cif
_cod_data_source_block           III
_cod_database_code               2104401