The Effect of Substituents on the Crystal Structure of β-Amino Alcohols. 2-[(3,4-Dimethoxybenzyl)(methyl)amino]-2-phenylethanol
Urtiaga, M. K.; Arriortua, M. I.; Badía, D.; Domínguez, E.; González-Cameno, A. M.; Ochando, L.; Reventos, M.; Debaerdemaeker, T.; Acta Crystallographica Section C 51 (1995) 1175–1177; doi:10.1107/S0108270194013855

data_2003512
_publ_section_title
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 The Effect of Substituents on the Crystal Structure of \b-Amino
 Alcohols. 2-[(3,4-Dimethoxybenzyl)(methyl)amino]-2-phenylethanol
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1175
_journal_page_last               1177
_journal_paper_doi               10.1107/S0108270194013855
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H23 N O3'
_chemical_formula_weight         301.4
_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                   10.731(6)
_cell_length_b                   18.016(6)
_cell_length_c                   8.347(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1613.7(14)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1742
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.998
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1307
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.23
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.15
_reflns_number_observed          1307
_reflns_number_total             1313
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1186.cif
_cod_data_source_block           ab1186a
_cod_depositor_comments
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The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value ' unit' changed to 'unit' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2003512