(<i>R</i>,<i>R</i>)-(+)-2-(2-Methacryloyloxy)-1,2-diphenylethanol
Rodríguez de Barbarín, Cecilia; Percino, M. Judith; Chapela, Victor M.; Alcantarilla, Tony; Acta Crystallographica Section E 63 (2007) o2684–o2685; doi:10.1107/S1600536807019174

data_2213195
_publ_section_title
;
 (<i>R</i>,<i>R</i>)-(+)-2-(2-Methacryloyloxy)-1,2-diphenylethanol
;
_journal_coeditor_code           BX2072
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2684
_journal_page_last               o2685
_journal_paper_doi               10.1107/S1600536807019174
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 O3'
_chemical_formula_moiety         'C18 H18 O3'
_chemical_formula_sum            'C18 H18 O3'
_chemical_formula_weight         282.32
_chemical_melting_point          .36E-305
_chemical_name_systematic
;
(<i>R</i>,<i>R</i>)-(+)-2-(2-Methacryloyloxy)-1,2-diphenylethanol
;
_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-plus
_cell_angle_alpha                90.00
_cell_angle_beta                 118.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.094(5)
_cell_length_b                   5.756(3)
_cell_length_c                   12.503(6)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      9.9925
_cell_measurement_theta_min      3.833
_cell_volume                     767.2(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
SHELXTL-Plus and Mercury (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.1149
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6004
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        3.78
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.130
_refine_ls_abs_structure_details 'Flack, 1983 (1214 Friedel pairs)'
_refine_ls_extinction_coef       0.034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1511
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0565P)^2^+0.0836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                907
_reflns_number_total             1511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2072.cif
_cod_data_source_block           I
_cod_original_cell_volume        767.1(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213195
_cod_database_fobs_code          2213195