Rupatadine
Kaur, Manpreet; Jasinski, Jerry P.; Luopa, Zane A.; Kumar, Neeraj; Patel, Nilesh G.; Gudaparthi, Omprakash; Yathirajan, H. S.; Acta Crystallographica Section E 69 (2013) o980–; doi:10.1107/S1600536813014256

data_2237882
_publ_section_title
;
 Rupatadine
;
_journal_coeditor_code           HG5317
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o980
_journal_paper_doi               10.1107/S1600536813014256
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H26 Cl N3'
_chemical_formula_moiety         'C26 H26 Cl N3'
_chemical_formula_sum            'C26 H26 Cl N3'
_chemical_formula_weight         415.95
_chemical_name_common            Rupatidine
_chemical_name_systematic
8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.874(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2655(3)
_cell_length_b                   11.3341(4)
_cell_length_c                   18.8111(6)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2007
_cell_measurement_theta_min      3.8969
_cell_volume                     2188.42(12)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13849
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_min         4.555
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.291
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.3876P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3565
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5317.cif
_cod_data_source_block           I
_cod_original_cell_volume        2188.43(11)
_cod_database_code               2237882
_cod_database_fobs_code          2237882
_shelxl_version_number           .000002012