Orthorhombic polymorph of (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
Elkhamlichi, Aouicha; Lachkar, Mohammed; El Bali, Brahim; Dusek, Michal; Fejfarova, Karla; Acta Crystallographica Section E 67 (2011) o1734–o1735; doi:10.1107/S1600536811019866

data_2230654
_publ_section_title
;
 Orthorhombic polymorph of
 (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
;
_journal_coeditor_code           HB5884
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1734
_journal_page_last               o1735
_journal_paper_doi               10.1107/S1600536811019866
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H17 N O3'
_chemical_formula_moiety         'C12 H17 N O3'
_chemical_formula_sum            'C12 H17 N O3'
_chemical_formula_weight         223.27
_chemical_name_systematic
;
(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methanol
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9917(11)
_cell_length_b                   13.4769(12)
_cell_length_c                   18.576(4)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.51
_cell_volume                     2251.0(6)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2005) and COOT (Emsley <i>et al.</i>, 2010)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 2 diffractometer with a Sapphire 2 CCD detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30187
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2005). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        26.62
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    124
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0036
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1515
_reflns_number_total             2679
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb5884.cif
_cod_data_source_block           I
_cod_database_code               2230654
_cod_database_fobs_code          2230654