Crystal structure of (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl-[1',3'] dioxolan-4'-yl)-4-methoxy-6-phenyl-3,6-dihydro-2H-1,2-oxazine, C~23~H~27~NO~4~
Chowdhury, M. A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 213–214; doi:

data_8101969
_publ_section_title
;
Crystal structure of (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl-[1',3']
dioxolan-4'-yl)-4-methoxy-6-phenyl-3,6-dihydro-2H-1,2-oxazine, C~23~H~27~NO~4~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C23 H27 N O4'
_chemical_formula_weight         381.46
_chemical_name_systematic
; 
(3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl[1',3']dioxolan-4'-yl)-4-methoxy-
6-phenyl-3,6-dihydro-2H-1,2-oxazine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.087(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.053(3)
_cell_length_b                   9.859(3)
_cell_length_c                   10.202(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.88
_cell_volume                     1005.4(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi/omega, \D\w = 0.3\%'
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12242
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_time  '5 sec/frame'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .61
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .32
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                5044
_reflns_number_total             6002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1774.cff
_cod_data_source_block           orgmorm
_cod_original_cell_volume        1005.5(5)
_cod_original_sg_symbol_H-M      P12(1)1
_cod_database_code               8101969