Zolmitriptan chloroform solvate
B. Sridhar; K. Ravikumar; Harihara Krishnan; Acta Crystallographica Section E 63 (2007) o1961–o1962; doi:10.1107/S1600536807014092

data_2212801
_publ_section_title
;
 Zolmitriptan chloroform solvate
;
_journal_coeditor_code           BT2300
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1961
_journal_page_last               o1962
_journal_paper_doi               10.1107/S1600536807014092
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C16 H21 N3 O2, C H Cl3'
_chemical_formula_sum            'C17 H22 Cl3 N3 O2'
_chemical_formula_weight         406.73
_chemical_name_common            zolmitriptan.chloroform
_chemical_name_systematic
;
(S)-4-[3-{2-(dimethylamino)ethyl}-1H-indol-5-yl
methyl]-2-oxazolidinone. chloroform solvate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9987(6)
_cell_length_b                   12.8279(9)
_cell_length_c                   20.2396(14)
_cell_measurement_reflns_used    4346
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      2.55
_cell_volume                     2076.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'PLATON (Spek, 2003) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.321
_refine_ls_abs_structure_details 'Flack (1983), 1543 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+1.1361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2427
_reflns_number_gt                2981
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2300.cif
_cod_data_source_block           I
_cod_database_code               2212801
_cod_database_fobs_code          2212801